N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride

C21H28ClN5O2 — CID 155938715

IUPACN-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cn2c(n1)CCNCC2
InChIInChI=1S/C21H27N5O2.ClH/c27-20(18-15-26-13-10-22-9-8-19(26)24-18)23-14-16-4-6-17(7-5-16)21(28)25-11-2-1-3-12-25;/h4-7,15,22H,1-3,8-14H2,(H,23,27);1H
InChIKeyJUIBMJRZJOAEBW-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.01
Rot. Bonds4

About N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride

N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride (PubChem CID 155938715) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
PubChem CID155938715
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC NameN-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cn2c(n1)CCNCC2
InChIInChI=1S/C21H27N5O2.ClH/c27-20(18-15-26-13-10-22-9-8-19(26)24-18)23-14-16-4-6-17(7-5-16)21(28)25-11-2-1-3-12-25;/h4-7,15,22H,1-3,8-14H2,(H,23,27);1H
InChIKeyJUIBMJRZJOAEBW-UHFFFAOYSA-N
XLogP2.01
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;dihydrochloride
CID 155971749
pyrrolidin-1-yl(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone
CID 155915231
N-(2-methylpropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;dihydrochloride
CID 155972943
N-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 71838020
N-[(4-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 53167923
N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 155498932
N-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 155917461
N-[[4-(piperazine-1-carbonyl)phenyl]methyl]cyclohexanecarboxamide
CID 39162933
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 118770644
2,4-dimethyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1,3-oxazole-5-carboxamide
CID 118789869
N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 53167909

Frequently Asked Questions

What is the IUPAC name of N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride?
The IUPAC name of N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride (CID 155938715) is N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride is Cl.O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cn2c(n1)CCNCC2.
What is the InChIKey of N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride?
The InChIKey is JUIBMJRZJOAEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.ClH/c27-20(18-15-26-13-10-22-9-8-19(26)24-18)23-14-16-4-6-17(7-5-16)21(28)25-11-2-1-3-12-25;/h4-7,15,22H,1-3,8-14H2,(H,23,27);1H.
What are the key properties of N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride?
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride is sourced from PubChem (CID 155938715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).