[2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid

C18H22N4O3 — CID 118380682

IUPAC[2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccnc(C(=O)Nc2ccc(N)cc2)c1)C(=O)O
InChIInChI=1S/C18H22N4O3/c1-18(2,3)22(17(24)25)11-12-8-9-20-15(10-12)16(23)21-14-6-4-13(19)5-7-14/h4-10H,11,19H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyLDUTYAYIFJVSDA-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.19
Rot. Bonds4

About [2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid

[2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid (PubChem CID 118380682) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid
PubChem CID118380682
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccnc(C(=O)Nc2ccc(N)cc2)c1)C(=O)O
InChIInChI=1S/C18H22N4O3/c1-18(2,3)22(17(24)25)11-12-8-9-20-15(10-12)16(23)21-14-6-4-13(19)5-7-14/h4-10H,11,19H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyLDUTYAYIFJVSDA-UHFFFAOYSA-N
XLogP3.19
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-4-aminopyridine-2-carboxamide
CID 95473649
4-(aminomethyl)-N-(4-propylphenyl)pyridine-2-carboxamide
CID 115116947
N-(4-acetylphenyl)-4-aminopyridine-2-carboxamide
CID 82299178
N-(4-aminophenyl)pyrazine-2-carboxamide
CID 16775114
4-(tert-butylamino)-N-[4-(diethylamino)phenyl]pyridine-2-carboxamide
CID 109217021
4-[benzyl(methyl)amino]-N-(3,5-dimethylphenyl)pyridine-2-carboxamide
CID 109211059
4-[(4-aminophenyl)methylamino]-N-methylpyridine-2-carboxamide
CID 60874908
4-(aminomethyl)-N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 115116953
N-(4-chlorophenyl)-4-[2-(dimethylamino)ethylamino]pyridine-2-carboxamide
CID 109207365
4-(aminomethyl)-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]pyridine-2-carboxamide;hydrochloride
CID 54760815
4-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 109217263
2-[benzyl(methyl)amino]-N-(4-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109305045

Frequently Asked Questions

What is the IUPAC name of [2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid (CID 118380682) is [2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid is CC(C)(C)N(Cc1ccnc(C(=O)Nc2ccc(N)cc2)c1)C(=O)O.
What is the InChIKey of [2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid?
The InChIKey is LDUTYAYIFJVSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-18(2,3)22(17(24)25)11-12-8-9-20-15(10-12)16(23)21-14-6-4-13(19)5-7-14/h4-10H,11,19H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of [2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid?
[2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid has a molecular weight of 342.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-aminophenyl)carbamoyl]-4-pyridinyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 118380682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).