2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide

C26H33N5O5 — CID 144926479

IUPAC2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(OC2CCN(C=O)CC2)cc1
InChIInChI=1S/C26H33N5O5/c1-4-29-26(35)25(28)31(24(27)21-13-20(16(2)3)22(33)14-23(21)34)17-5-7-18(8-6-17)36-19-9-11-30(15-32)12-10-19/h5-8,13-16,19,27-28,33-34H,4,9-12H2,1-3H3,(H,29,35)/b27-24+,28-25+
InChIKeyHMNBVOVWYXZAMR-KNCIMYNLSA-N
MW495.58 g/mol
LogP3.17
Rot. Bonds7

About 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide

2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide (PubChem CID 144926479) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide.

Molecular Properties

Compound Name2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide
PubChem CID144926479
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(OC2CCN(C=O)CC2)cc1
InChIInChI=1S/C26H33N5O5/c1-4-29-26(35)25(28)31(24(27)21-13-20(16(2)3)22(33)14-23(21)34)17-5-7-18(8-6-17)36-19-9-11-30(15-32)12-10-19/h5-8,13-16,19,27-28,33-34H,4,9-12H2,1-3H3,(H,29,35)/b27-24+,28-25+
InChIKeyHMNBVOVWYXZAMR-KNCIMYNLSA-N
XLogP3.17
TPSA150.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide
CID 144840285
2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136648956
[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate
CID 137128859
2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
CID 143939850
[1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine
CID 145160038
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea
CID 163775620
10,19-diethyl-7-hydroxy-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea
CID 144807603
2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
CID 167011291
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
CID 15392363
N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide
CID 143939976

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide?
The IUPAC name of 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide (CID 144926479) is 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide.
What is the SMILES notation for 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide?
The canonical SMILES for 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide is [H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(OC2CCN(C=O)CC2)cc1.
What is the InChIKey of 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide?
The InChIKey is HMNBVOVWYXZAMR-KNCIMYNLSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-4-29-26(35)25(28)31(24(27)21-13-20(16(2)3)22(33)14-23(21)34)17-5-7-18(8-6-17)36-19-9-11-30(15-32)12-10-19/h5-8,13-16,19,27-28,33-34H,4,9-12H2,1-3H3,(H,29,35)/b27-24+,28-25+.
What are the key properties of 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide?
2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide has a molecular weight of 495.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide is sourced from PubChem (CID 144926479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).