4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride

C21H35Cl2N3O3 — CID 19108540

IUPAC4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCCCC1CN1CCC(C)CC1.Cl.O
InChIInChI=1S/C21H32ClN3O2.ClH.H2O/c1-14-7-9-25(10-8-14)13-15-5-3-4-6-19(15)24-21(26)16-11-17(22)18(23)12-20(16)27-2;;/h11-12,14-15,19H,3-10,13,23H2,1-2H3,(H,24,26);1H;1H2
InChIKeyXBVZBJZSGKRAOK-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.55
Rot. Bonds5

About 4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride

4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride (PubChem CID 19108540) has the molecular formula C21H35Cl2N3O3 and a molecular weight of 448.44 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride
PubChem CID19108540
Molecular FormulaC21H35Cl2N3O3
Molecular Weight448.44 g/mol
Exact Mass447.21
IUPAC Name4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCCCC1CN1CCC(C)CC1.Cl.O
InChIInChI=1S/C21H32ClN3O2.ClH.H2O/c1-14-7-9-25(10-8-14)13-15-5-3-4-6-19(15)24-21(26)16-11-17(22)18(23)12-20(16)27-2;;/h11-12,14-15,19H,3-10,13,23H2,1-2H3,(H,24,26);1H;1H2
InChIKeyXBVZBJZSGKRAOK-UHFFFAOYSA-N
XLogP3.55
TPSA99.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-[1-(cyclohexylmethyl)-3-methylpiperidin-4-yl]-2-methoxybenzamide
CID 15572448
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[(2-methylcyclohexyl)methyl]piperidin-4-yl]propan-1-one
CID 118734515
4-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide
CID 74340324
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid
CID 67766868
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915
6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 18981928
6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 67750460
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]ethylcarbamic acid;hydrate
CID 70048632

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride (CID 19108540) is 4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride is COc1cc(N)c(Cl)cc1C(=O)NC1CCCCC1CN1CCC(C)CC1.Cl.O.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride?
The InChIKey is XBVZBJZSGKRAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2.ClH.H2O/c1-14-7-9-25(10-8-14)13-15-5-3-4-6-19(15)24-21(26)16-11-17(22)18(23)12-20(16)27-2;;/h11-12,14-15,19H,3-10,13,23H2,1-2H3,(H,24,26);1H;1H2.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride?
4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride has a molecular weight of 448.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride is sourced from PubChem (CID 19108540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).