4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid

C18H26ClN3O4 — CID 67766868

IUPAC4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCC(=O)O)C[C@H]1C
InChIInChI=1S/C18H26ClN3O4/c1-11-10-22(6-3-4-17(23)24)7-5-15(11)21-18(25)12-8-13(19)14(20)9-16(12)26-2/h8-9,11,15H,3-7,10,20H2,1-2H3,(H,21,25)(H,23,24)/t11-,15-/m1/s1
InChIKeyBRIHPAQFWFVSDU-IAQYHMDHSA-N
MW383.88 g/mol
LogP2.24
Rot. Bonds7

About 4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid

4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid (PubChem CID 67766868) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid
PubChem CID67766868
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Name4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCC(=O)O)C[C@H]1C
InChIInChI=1S/C18H26ClN3O4/c1-11-10-22(6-3-4-17(23)24)7-5-15(11)21-18(25)12-8-13(19)14(20)9-16(12)26-2/h8-9,11,15H,3-7,10,20H2,1-2H3,(H,21,25)(H,23,24)/t11-,15-/m1/s1
InChIKeyBRIHPAQFWFVSDU-IAQYHMDHSA-N
XLogP2.24
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 18981928
6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 67750460
ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate
CID 18981931
4-amino-5-chloro-N-[1-(cyclohexylmethyl)-3-methylpiperidin-4-yl]-2-methoxybenzamide
CID 15572448
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid
CID 157040521
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365
N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide
CID 67922964
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid?
The IUPAC name of 4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid (CID 67766868) is 4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCC(=O)O)C[C@H]1C.
What is the InChIKey of 4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid?
The InChIKey is BRIHPAQFWFVSDU-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-11-10-22(6-3-4-17(23)24)7-5-15(11)21-18(25)12-8-13(19)14(20)9-16(12)26-2/h8-9,11,15H,3-7,10,20H2,1-2H3,(H,21,25)(H,23,24)/t11-,15-/m1/s1.
What are the key properties of 4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid?
4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid has a molecular weight of 383.88 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid is sourced from PubChem (CID 67766868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).