1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid

C21H28N4O2 — CID 176990368

IUPAC1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(CNCCCNc1cccnc1N)c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-15(14-23-11-3-13-24-18-4-2-12-25-19(18)22)16-5-7-17(8-6-16)21(9-10-21)20(26)27/h2,4-8,12,15,23-24H,3,9-11,13-14H2,1H3,(H2,22,25)(H,26,27)
InChIKeyUVFCNSMSCGXMTH-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.98
Rot. Bonds10

About 1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 176990368) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID176990368
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(CNCCCNc1cccnc1N)c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-15(14-23-11-3-13-24-18-4-2-12-25-19(18)22)16-5-7-17(8-6-16)21(9-10-21)20(26)27/h2,4-8,12,15,23-24H,3,9-11,13-14H2,1H3,(H2,22,25)(H,26,27)
InChIKeyUVFCNSMSCGXMTH-UHFFFAOYSA-N
XLogP2.98
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine
CID 176990354
3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine
CID 176990317
4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile
CID 176990321
3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene
CID 176991679
2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid
CID 176990182
fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid
CID 176991406
3-amino-N-(2-phenylpropyl)pyridine-2-carboxamide
CID 104742039
3-N-(2-propan-2-yloxyethyl)pyridine-2,3-diamine
CID 104758771
3-[(2-amino-3-pyridinyl)amino]-N,N-dimethylpropanamide
CID 104540220
3-N-[2-(2-methoxyethoxy)ethyl]pyridine-2,3-diamine
CID 104540211
1-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carboxylic acid
CID 170830862
2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene
CID 176990329

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 176990368) is 1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid is CC(CNCCCNc1cccnc1N)c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UVFCNSMSCGXMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15(14-23-11-3-13-24-18-4-2-12-25-19(18)22)16-5-7-17(8-6-16)21(9-10-21)20(26)27/h2,4-8,12,15,23-24H,3,9-11,13-14H2,1H3,(H2,22,25)(H,26,27).
What are the key properties of 1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 368.48 g/mol, XLogP of 2.98, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 176990368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).