2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate

C17H27ClN4O6 — CID 70048632

IUPAC2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCNC(=O)O)CC1OC.O
InChIInChI=1S/C17H25ClN4O5.H2O/c1-26-14-8-12(19)11(18)7-10(14)16(23)21-13-3-5-22(9-15(13)27-2)6-4-20-17(24)25;/h7-8,13,15,20H,3-6,9,19H2,1-2H3,(H,21,23)(H,24,25);1H2
InChIKeyNFSOLPRHIKNQAS-UHFFFAOYSA-N
MW418.88 g/mol
LogP0.19
Rot. Bonds7

About 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate

2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate (PubChem CID 70048632) has the molecular formula C17H27ClN4O6 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate.

Molecular Properties

Compound Name2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
PubChem CID70048632
Molecular FormulaC17H27ClN4O6
Molecular Weight418.88 g/mol
Exact Mass418.16
IUPAC Name2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCNC(=O)O)CC1OC.O
InChIInChI=1S/C17H25ClN4O5.H2O/c1-26-14-8-12(19)11(18)7-10(14)16(23)21-13-3-5-22(9-15(13)27-2)6-4-20-17(24)25;/h7-8,13,15,20H,3-6,9,19H2,1-2H3,(H,21,23)(H,24,25);1H2
InChIKeyNFSOLPRHIKNQAS-UHFFFAOYSA-N
XLogP0.19
TPSA157.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate with MolForge

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Related Compounds

ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858
N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide
CID 19994851
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-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide
CID 14855009
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
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-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide
CID 19994835

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate?
The IUPAC name of 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate (CID 70048632) is 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate.
What is the SMILES notation for 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate?
The canonical SMILES for 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCNC(=O)O)CC1OC.O.
What is the InChIKey of 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate?
The InChIKey is NFSOLPRHIKNQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O5.H2O/c1-26-14-8-12(19)11(18)7-10(14)16(23)21-13-3-5-22(9-15(13)27-2)6-4-20-17(24)25;/h7-8,13,15,20H,3-6,9,19H2,1-2H3,(H,21,23)(H,24,25);1H2.
What are the key properties of 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate?
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate has a molecular weight of 418.88 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate is sourced from PubChem (CID 70048632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).