methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate

C18H23N5O2 — CID 18174473

IUPACmethyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate
SMILESCOC(=O)N(c1cccc(N)c1N)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C18H23N5O2/c1-25-18(24)23(16-4-2-3-15(19)17(16)20)14-7-11-22(12-8-14)13-5-9-21-10-6-13/h2-6,9-10,14H,7-8,11-12,19-20H2,1H3
InChIKeyKBDJOJNEOODSAD-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.49
Rot. Bonds3

About methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate

methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate (PubChem CID 18174473) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate
PubChem CID18174473
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Namemethyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate
SMILESCOC(=O)N(c1cccc(N)c1N)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C18H23N5O2/c1-25-18(24)23(16-4-2-3-15(19)17(16)20)14-7-11-22(12-8-14)13-5-9-21-10-6-13/h2-6,9-10,14H,7-8,11-12,19-20H2,1H3
InChIKeyKBDJOJNEOODSAD-UHFFFAOYSA-N
XLogP2.49
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-amino-6-(4-methylbenzoyl)anilino]-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate
CID 69361854
(1-pyridin-4-ylpiperidin-4-yl) N-(2-aminophenyl)carbamate
CID 10662925
N'-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263499
N'-propan-2-yl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 121107650
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
N-(2-methoxyphenyl)-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384770
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335
N-butan-2-yl-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384683
methyl 1-pyridin-4-ylazetidine-3-carboxylate
CID 175714274
1-(1-pyridin-4-ylpiperidin-4-yl)propan-1-ol
CID 18918443
2-[(1-pyridin-4-ylpiperidin-4-yl)amino]ethyl carbamate
CID 83210815
(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride
CID 70032457

Frequently Asked Questions

What is the IUPAC name of methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate?
The IUPAC name of methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate (CID 18174473) is methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate.
What is the SMILES notation for methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate?
The canonical SMILES for methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate is COC(=O)N(c1cccc(N)c1N)C1CCN(c2ccncc2)CC1.
What is the InChIKey of methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate?
The InChIKey is KBDJOJNEOODSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-25-18(24)23(16-4-2-3-15(19)17(16)20)14-7-11-22(12-8-14)13-5-9-21-10-6-13/h2-6,9-10,14H,7-8,11-12,19-20H2,1H3.
What are the key properties of methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate?
methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate has a molecular weight of 341.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,3-diaminophenyl)-N-(1-pyridin-4-ylpiperidin-4-yl)carbamate is sourced from PubChem (CID 18174473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).