[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid

C18H29ClN3O6P — CID 66624096

IUPAC[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)N1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)C(OC)C1
InChIInChI=1S/C18H29ClN3O6P/c1-5-11(2)28-29(24,25)22-7-6-15(17(10-22)27-4)21-18(23)12-8-13(19)14(20)9-16(12)26-3/h8-9,11,15,17H,5-7,10,20H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyVDZXYHAAWKTHJR-UHFFFAOYSA-N
MW449.87 g/mol
LogP2.67
Rot. Bonds8

About [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid

[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid (PubChem CID 66624096) has the molecular formula C18H29ClN3O6P and a molecular weight of 449.87 g/mol. Its IUPAC name is [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid
PubChem CID66624096
Molecular FormulaC18H29ClN3O6P
Molecular Weight449.87 g/mol
Exact Mass449.15
IUPAC Name[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)N1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)C(OC)C1
InChIInChI=1S/C18H29ClN3O6P/c1-5-11(2)28-29(24,25)22-7-6-15(17(10-22)27-4)21-18(23)12-8-13(19)14(20)9-16(12)26-3/h8-9,11,15,17H,5-7,10,20H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyVDZXYHAAWKTHJR-UHFFFAOYSA-N
XLogP2.67
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid
CID 58600249
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate
CID 157040616
4-amino-5-chloro-2-methoxy-N-[(4R)-3-methoxy-1-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 69067237
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858
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]ethylcarbamic acid;hydrate
CID 70048632
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide
CID 19994835
N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide
CID 19994851

Frequently Asked Questions

What is the IUPAC name of [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid?
The IUPAC name of [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid (CID 66624096) is [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid.
What is the SMILES notation for [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid?
The canonical SMILES for [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid is CCC(C)OP(=O)(O)N1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)C(OC)C1.
What is the InChIKey of [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid?
The InChIKey is VDZXYHAAWKTHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN3O6P/c1-5-11(2)28-29(24,25)22-7-6-15(17(10-22)27-4)21-18(23)12-8-13(19)14(20)9-16(12)26-3/h8-9,11,15,17H,5-7,10,20H2,1-4H3,(H,21,23)(H,24,25).
What are the key properties of [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid?
[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid has a molecular weight of 449.87 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid is sourced from PubChem (CID 66624096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).