piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate

C29H40ClN5O5 — CID 24781262

IUPACpiperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCNCc2ccc(C(=O)OC3CCNCC3)cc2)C[C@@H]1OC
InChIInChI=1S/C29H40ClN5O5/c1-38-26-16-24(31)23(30)15-22(26)28(36)34-25-9-13-35(18-27(25)39-2)14-12-33-17-19-3-5-20(6-4-19)29(37)40-21-7-10-32-11-8-21/h3-6,15-16,21,25,27,32-33H,7-14,17-18,31H2,1-2H3,(H,34,36)/t25-,27+/m1/s1
InChIKeyXKPKYMXXHGDIET-VPUSJEBWSA-N
MW574.12 g/mol
LogP2.45
Rot. Bonds11

About piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate

piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate (PubChem CID 24781262) has the molecular formula C29H40ClN5O5 and a molecular weight of 574.12 g/mol. Its IUPAC name is piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate.

Molecular Properties

Compound Namepiperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate
PubChem CID24781262
Molecular FormulaC29H40ClN5O5
Molecular Weight574.12 g/mol
Exact Mass573.27
IUPAC Namepiperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCNCc2ccc(C(=O)OC3CCNCC3)cc2)C[C@@H]1OC
InChIInChI=1S/C29H40ClN5O5/c1-38-26-16-24(31)23(30)15-22(26)28(36)34-25-9-13-35(18-27(25)39-2)14-12-33-17-19-3-5-20(6-4-19)29(37)40-21-7-10-32-11-8-21/h3-6,15-16,21,25,27,32-33H,7-14,17-18,31H2,1-2H3,(H,34,36)/t25-,27+/m1/s1
InChIKeyXKPKYMXXHGDIET-VPUSJEBWSA-N
XLogP2.45
TPSA127.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.12
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate
CID 11376325
4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate
CID 24781263
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride
CID 142757081
4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 6604902
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 6917697
propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate
CID 15952195
N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide
CID 19994851
2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate
CID 74074430
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate?
The IUPAC name of piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate (CID 24781262) is piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate.
What is the SMILES notation for piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate?
The canonical SMILES for piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCNCc2ccc(C(=O)OC3CCNCC3)cc2)C[C@@H]1OC.
What is the InChIKey of piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate?
The InChIKey is XKPKYMXXHGDIET-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H40ClN5O5/c1-38-26-16-24(31)23(30)15-22(26)28(36)34-25-9-13-35(18-27(25)39-2)14-12-33-17-19-3-5-20(6-4-19)29(37)40-21-7-10-32-11-8-21/h3-6,15-16,21,25,27,32-33H,7-14,17-18,31H2,1-2H3,(H,34,36)/t25-,27+/m1/s1.
What are the key properties of piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate?
piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate has a molecular weight of 574.12 g/mol, XLogP of 2.45, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate is sourced from PubChem (CID 24781262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).