4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid

C20H31ClN4O5 — CID 70047365

IUPAC4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCCN(C)C(=O)O)C[C@H]1OC
InChIInChI=1S/C20H31ClN4O5/c1-24(20(27)28)7-4-5-8-25-9-6-16(18(12-25)30-3)23-19(26)13-10-14(21)15(22)11-17(13)29-2/h10-11,16,18H,4-9,12,22H2,1-3H3,(H,23,26)(H,27,28)/t16-,18+/m0/s1
InChIKeyNWAQEBZLHMOCBY-FUHWJXTLSA-N
MW442.94 g/mol
LogP2.14
Rot. Bonds9

About 4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid

4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid (PubChem CID 70047365) has the molecular formula C20H31ClN4O5 and a molecular weight of 442.94 g/mol. Its IUPAC name is 4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid.

Molecular Properties

Compound Name4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
PubChem CID70047365
Molecular FormulaC20H31ClN4O5
Molecular Weight442.94 g/mol
Exact Mass442.20
IUPAC Name4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCCN(C)C(=O)O)C[C@H]1OC
InChIInChI=1S/C20H31ClN4O5/c1-24(20(27)28)7-4-5-8-25-9-6-16(18(12-25)30-3)23-19(26)13-10-14(21)15(22)11-17(13)29-2/h10-11,16,18H,4-9,12,22H2,1-3H3,(H,23,26)(H,27,28)/t16-,18+/m0/s1
InChIKeyNWAQEBZLHMOCBY-FUHWJXTLSA-N
XLogP2.14
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate
CID 67922664
tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate
CID 67922929
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide
CID 67922862
N-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide
CID 15078539
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
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-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 6604902
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide
CID 14855009

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid?
The IUPAC name of 4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid (CID 70047365) is 4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid.
What is the SMILES notation for 4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid?
The canonical SMILES for 4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCCN(C)C(=O)O)C[C@H]1OC.
What is the InChIKey of 4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid?
The InChIKey is NWAQEBZLHMOCBY-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H31ClN4O5/c1-24(20(27)28)7-4-5-8-25-9-6-16(18(12-25)30-3)23-19(26)13-10-14(21)15(22)11-17(13)29-2/h10-11,16,18H,4-9,12,22H2,1-3H3,(H,23,26)(H,27,28)/t16-,18+/m0/s1.
What are the key properties of 4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid?
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid has a molecular weight of 442.94 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid is sourced from PubChem (CID 70047365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).