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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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).