methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate

C26H29N5O3 — CID 69361854

IUPACmethyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate
SMILESCOC(=O)N(Nc1c(N)cccc1C(=O)c1ccc(C)cc1)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C26H29N5O3/c1-18-6-8-19(9-7-18)25(32)22-4-3-5-23(27)24(22)29-31(26(33)34-2)21-12-16-30(17-13-21)20-10-14-28-15-11-20/h3-11,14-15,21,29H,12-13,16-17,27H2,1-2H3
InChIKeyCLDOUHGXWXOBJK-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.27
Rot. Bonds6

About methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate

methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate (PubChem CID 69361854) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Namemethyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate
PubChem CID69361854
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Namemethyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate
SMILESCOC(=O)N(Nc1c(N)cccc1C(=O)c1ccc(C)cc1)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C26H29N5O3/c1-18-6-8-19(9-7-18)25(32)22-4-3-5-23(27)24(22)29-31(26(33)34-2)21-12-16-30(17-13-21)20-10-14-28-15-11-20/h3-11,14-15,21,29H,12-13,16-17,27H2,1-2H3
InChIKeyCLDOUHGXWXOBJK-UHFFFAOYSA-N
XLogP4.27
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate
CID 18174473
(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride
CID 70032457
(1-pyridin-4-ylpiperidin-4-yl) N-(2-aminophenyl)carbamate
CID 10662925
methyl N-cyclopropyl-N-[2-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]oxyethyl]carbamate
CID 143979489
2-(3-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 86263544
2-methoxy-N-[(1R)-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
CID 66798383
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335
4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108130
4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396288
methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 118968713
(2-amino-4-methylphenyl)-pyridin-4-ylmethanone
CID 69388421
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate?
The IUPAC name of methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate (CID 69361854) is methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate.
What is the SMILES notation for methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate?
The canonical SMILES for methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate is COC(=O)N(Nc1c(N)cccc1C(=O)c1ccc(C)cc1)C1CCN(c2ccncc2)CC1.
What is the InChIKey of methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate?
The InChIKey is CLDOUHGXWXOBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-18-6-8-19(9-7-18)25(32)22-4-3-5-23(27)24(22)29-31(26(33)34-2)21-12-16-30(17-13-21)20-10-14-28-15-11-20/h3-11,14-15,21,29H,12-13,16-17,27H2,1-2H3.
What are the key properties of methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate?
methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate has a molecular weight of 459.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate is sourced from PubChem (CID 69361854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).