4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide

C21H31N3O3 — CID 110813648

IUPAC4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)CNC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)15-22-20(26)24-10-5-9-23(11-12-24)19(25)17-7-8-18-16(14-17)6-4-13-27-18/h7-8,14H,4-6,9-13,15H2,1-3H3,(H,22,26)
InChIKeySXZHIJTWTYIGHU-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.92
Rot. Bonds2

About 4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide

4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide (PubChem CID 110813648) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
PubChem CID110813648
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)CNC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)15-22-20(26)24-10-5-9-23(11-12-24)19(25)17-7-8-18-16(14-17)6-4-13-27-18/h7-8,14H,4-6,9-13,15H2,1-3H3,(H,22,26)
InChIKeySXZHIJTWTYIGHU-UHFFFAOYSA-N
XLogP2.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110813111
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811542
N-cyclopentyl-4-(3,4-dihydro-2H-chromene-6-carbonyl)piperazine-1-carboxamide
CID 110812686
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813653
4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811621
3,4-dihydro-2H-chromen-6-yl-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802138
3,4-dihydro-2H-chromen-6-yl-(4-hydroxypiperidin-1-yl)methanone
CID 82485167
4-(3,4-difluorobenzoyl)-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110810845
2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816782
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 37439719

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide (CID 110813648) is 4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide is CC(C)(C)CNC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCO3)CC1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The InChIKey is SXZHIJTWTYIGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-21(2,3)15-22-20(26)24-10-5-9-23(11-12-24)19(25)17-7-8-18-16(14-17)6-4-13-27-18/h7-8,14H,4-6,9-13,15H2,1-3H3,(H,22,26).
What are the key properties of 4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).