N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide

C16H26N4O2 — CID 110813577

IUPACN-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCn1ccc(C(=O)N2CCCN(C(=O)NC(C)(C)C)CC2)c1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)17-15(22)20-8-5-7-19(10-11-20)14(21)13-6-9-18(4)12-13/h6,9,12H,5,7-8,10-11H2,1-4H3,(H,17,22)
InChIKeySWGBFNSLSSMXFT-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.68
Rot. Bonds1

About N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide

N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 110813577) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID110813577
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC NameN-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCn1ccc(C(=O)N2CCCN(C(=O)NC(C)(C)C)CC2)c1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)17-15(22)20-8-5-7-19(10-11-20)14(21)13-6-9-18(4)12-13/h6,9,12H,5,7-8,10-11H2,1-4H3,(H,17,22)
InChIKeySWGBFNSLSSMXFT-UHFFFAOYSA-N
XLogP1.68
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-acetamidobenzoyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813341
(4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808065
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811531
(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808133
N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811477
(4-methoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808183
N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813237
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097
cyclohexyl-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110801056
[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803075
N-tert-butyl-4-(4-cyclohexylbenzoyl)piperazine-1-carboxamide
CID 110812367
(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816656

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide (CID 110813577) is N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide is Cn1ccc(C(=O)N2CCCN(C(=O)NC(C)(C)C)CC2)c1.
What is the InChIKey of N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is SWGBFNSLSSMXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2,3)17-15(22)20-8-5-7-19(10-11-20)14(21)13-6-9-18(4)12-13/h6,9,12H,5,7-8,10-11H2,1-4H3,(H,17,22).
What are the key properties of N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).