4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide

C21H29ClN6O2 — CID 86970487

IUPAC4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCN(C)C(CNC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1)c1cnn(C)c1
InChIInChI=1S/C21H29ClN6O2/c1-25(2)19(16-13-24-26(3)15-16)14-23-21(30)28-10-6-9-27(11-12-28)20(29)17-7-4-5-8-18(17)22/h4-5,7-8,13,15,19H,6,9-12,14H2,1-3H3,(H,23,30)
InChIKeySXTCLNYCZCQIMK-UHFFFAOYSA-N
MW432.96 g/mol
LogP2.23
Rot. Bonds5

About 4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide

4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 86970487) has the molecular formula C21H29ClN6O2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID86970487
Molecular FormulaC21H29ClN6O2
Molecular Weight432.96 g/mol
Exact Mass432.20
IUPAC Name4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCN(C)C(CNC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1)c1cnn(C)c1
InChIInChI=1S/C21H29ClN6O2/c1-25(2)19(16-13-24-26(3)15-16)14-23-21(30)28-10-6-9-27(11-12-28)20(29)17-7-4-5-8-18(17)22/h4-5,7-8,13,15,19H,6,9-12,14H2,1-3H3,(H,23,30)
InChIKeySXTCLNYCZCQIMK-UHFFFAOYSA-N
XLogP2.23
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide
CID 86970486
4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide
CID 86949607
(2R,6R)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-6-methylmorpholine-4-carboxamide
CID 99846425
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 86880037
1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 95771368
4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide
CID 86952489
(4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 100906866
4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811610
N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(2-oxoazocan-1-yl)acetamide
CID 126782275
(2R,3R)-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 99831027
N-(2,2-difluoroethyl)-4-(2-hydroxybenzoyl)piperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide (CID 86970487) is 4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide is CN(C)C(CNC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1)c1cnn(C)c1.
What is the InChIKey of 4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is SXTCLNYCZCQIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O2/c1-25(2)19(16-13-24-26(3)15-16)14-23-21(30)28-10-6-9-27(11-12-28)20(29)17-7-4-5-8-18(17)22/h4-5,7-8,13,15,19H,6,9-12,14H2,1-3H3,(H,23,30).
What are the key properties of 4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide?
4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 432.96 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86970487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).