N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide

C22H35ClN6O4 — CID 19994851

IUPACN-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCNC(=O)N2CCN(C)CC2)CC1OC
InChIInChI=1S/C22H35ClN6O4/c1-27-8-10-29(11-9-27)22(31)25-5-7-28-6-4-18(20(14-28)33-3)26-21(30)15-12-16(23)17(24)13-19(15)32-2/h12-13,18,20H,4-11,14,24H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyOKBZPVIVABKVAI-UHFFFAOYSA-N
MW483.01 g/mol
LogP0.71
Rot. Bonds7

About N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide

N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide (PubChem CID 19994851) has the molecular formula C22H35ClN6O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide
PubChem CID19994851
Molecular FormulaC22H35ClN6O4
Molecular Weight483.01 g/mol
Exact Mass482.24
IUPAC NameN-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCNC(=O)N2CCN(C)CC2)CC1OC
InChIInChI=1S/C22H35ClN6O4/c1-27-8-10-29(11-9-27)22(31)25-5-7-28-6-4-18(20(14-28)33-3)26-21(30)15-12-16(23)17(24)13-19(15)32-2/h12-13,18,20H,4-11,14,24H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyOKBZPVIVABKVAI-UHFFFAOYSA-N
XLogP0.71
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
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
4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate
CID 24781263
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]benzamide
CID 19994844
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl pyrrolidine-1-carboxylate
CID 19994885
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate
CID 157040616
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 N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide (CID 19994851) is N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCNC(=O)N2CCN(C)CC2)CC1OC.
What is the InChIKey of N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is OKBZPVIVABKVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN6O4/c1-27-8-10-29(11-9-27)22(31)25-5-7-28-6-4-18(20(14-28)33-3)26-21(30)15-12-16(23)17(24)13-19(15)32-2/h12-13,18,20H,4-11,14,24H2,1-3H3,(H,25,31)(H,26,30).
What are the key properties of N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide?
N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 483.01 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 19994851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).