methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate

C22H28N4O3 — CID 68850756

IUPACmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate
SMILESCOC(=O)N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C1CCCN(C)C1
InChIInChI=1S/C22H28N4O3/c1-25-13-5-6-18(15-25)26(22(28)29-2)14-16-9-11-17(12-10-16)21(27)24-20-8-4-3-7-19(20)23/h3-4,7-12,18H,5-6,13-15,23H2,1-2H3,(H,24,27)
InChIKeyWVFQEIAVZCOIQX-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.18
Rot. Bonds5

About methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate

methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate (PubChem CID 68850756) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate
PubChem CID68850756
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namemethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate
SMILESCOC(=O)N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C1CCCN(C)C1
InChIInChI=1S/C22H28N4O3/c1-25-13-5-6-18(15-25)26(22(28)29-2)14-16-9-11-17(12-10-16)21(27)24-20-8-4-3-7-19(20)23/h3-4,7-12,18H,5-6,13-15,23H2,1-2H3,(H,24,27)
InChIKeyWVFQEIAVZCOIQX-UHFFFAOYSA-N
XLogP3.18
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid
CID 69299626
N-(2-aminophenyl)-2-[methyl-(1-methylpiperidin-3-yl)amino]propanamide
CID 62546374
4-N-(2-aminophenyl)-1-N-(cyclopropylmethyl)benzene-1,4-dicarboxamide
CID 10380630
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate
CID 68847526
N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide
CID 58001057
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyrazin-2-ylcarbamate
CID 68850955
N-(2-aminophenyl)-4-[[(1-benzylpiperidin-4-yl)methylamino]methyl]benzamide
CID 171354291
(4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 22668103
N-(2-aminophenyl)-6-[[cyclohexyl(propanoyl)amino]methyl]pyridine-3-carboxamide
CID 91021018
4-[(N-acetylanilino)methyl]-N-(2-aminophenyl)benzamide
CID 11417056
N-(3-amino-2-methylphenyl)-2-[methyl-(1-methylpiperidin-3-yl)amino]acetamide
CID 62545494
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid
CID 68850450

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate?
The IUPAC name of methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate (CID 68850756) is methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate.
What is the SMILES notation for methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate?
The canonical SMILES for methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate is COC(=O)N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C1CCCN(C)C1.
What is the InChIKey of methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate?
The InChIKey is WVFQEIAVZCOIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25-13-5-6-18(15-25)26(22(28)29-2)14-16-9-11-17(12-10-16)21(27)24-20-8-4-3-7-19(20)23/h3-4,7-12,18H,5-6,13-15,23H2,1-2H3,(H,24,27).
What are the key properties of methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate?
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate has a molecular weight of 396.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate is sourced from PubChem (CID 68850756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).