4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

C31H37FN8O4 — CID 129191658

IUPAC4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1N/C(N)=N/c1ccc(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C31H37FN8O4/c1-2-44-27-19-23(29(41)39-15-17-43-18-16-39)5-9-26(27)36-30(33)37-28-10-8-25(21-34-28)38-11-13-40(14-12-38)31(42)35-20-22-3-6-24(32)7-4-22/h3-10,19,21H,2,11-18,20H2,1H3,(H,35,42)(H3,33,34,36,37)
InChIKeyQDOSVCCRECWDLK-UHFFFAOYSA-N
MW604.69 g/mol
LogP3.18
Rot. Bonds8

About 4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 129191658) has the molecular formula C31H37FN8O4 and a molecular weight of 604.69 g/mol. Its IUPAC name is 4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID129191658
Molecular FormulaC31H37FN8O4
Molecular Weight604.69 g/mol
Exact Mass604.29
IUPAC Name4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1N/C(N)=N/c1ccc(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C31H37FN8O4/c1-2-44-27-19-23(29(41)39-15-17-43-18-16-39)5-9-26(27)36-30(33)37-28-10-8-25(21-34-28)38-11-13-40(14-12-38)31(42)35-20-22-3-6-24(32)7-4-22/h3-10,19,21H,2,11-18,20H2,1H3,(H,35,42)(H3,33,34,36,37)
InChIKeyQDOSVCCRECWDLK-UHFFFAOYSA-N
XLogP3.18
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.69
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(diethylamino)phenyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107679
N-[(4-morpholin-4-ylphenyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86831395
4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 86344536
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113110019
1-(4-ethoxy-3-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]urea
CID 86830758
(3-amino-4-ethoxyphenyl)-morpholin-4-ylmethanone
CID 28689916
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
[4-(4-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 20959426
[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46319075
N-benzyl-4-(3,4-dimethoxybenzoyl)piperazine-1-carboxamide
CID 110365684
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(5-morpholin-4-yl-2-pyridinyl)pentanamide
CID 55549139
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 129191658) is 4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is CCOc1cc(C(=O)N2CCOCC2)ccc1N/C(N)=N/c1ccc(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is QDOSVCCRECWDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O4/c1-2-44-27-19-23(29(41)39-15-17-43-18-16-39)5-9-26(27)36-30(33)37-28-10-8-25(21-34-28)38-11-13-40(14-12-38)31(42)35-20-22-3-6-24(32)7-4-22/h3-10,19,21H,2,11-18,20H2,1H3,(H,35,42)(H3,33,34,36,37).
What are the key properties of 4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 604.69 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 129191658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).