2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C17H22ClN3O4 — CID 122041557

IUPAC2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NCc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H22ClN3O4/c18-15-4-3-12(5-16(15)21(24)25)8-19-13-6-14(7-13)20(10-17(22)23)9-11-1-2-11/h3-5,11,13-14,19H,1-2,6-10H2,(H,22,23)
InChIKeyJOIBVDISKJQYRL-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.67
Rot. Bonds9

About 2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122041557) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122041557
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NCc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H22ClN3O4/c18-15-4-3-12(5-16(15)21(24)25)8-19-13-6-14(7-13)20(10-17(22)23)9-11-1-2-11/h3-5,11,13-14,19H,1-2,6-10H2,(H,22,23)
InChIKeyJOIBVDISKJQYRL-UHFFFAOYSA-N
XLogP2.67
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(4-bromophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041638
2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041592
2-[cyclopropylmethyl-[3-(thiophen-3-ylmethylamino)cyclobutyl]amino]acetic acid
CID 122041559
2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122041318
2-[cyclopropylmethyl-[3-[(2-methylquinolin-6-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122041663
2-[[3-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061305
2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071861
2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061197
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701466
2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041410
2-[cyclopropylmethyl-[3-[(2,3-dimethylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041681

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122041557) is 2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NCc2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is JOIBVDISKJQYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c18-15-4-3-12(5-16(15)21(24)25)8-19-13-6-14(7-13)20(10-17(22)23)9-11-1-2-11/h3-5,11,13-14,19H,1-2,6-10H2,(H,22,23).
What are the key properties of 2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 367.83 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122041557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).