5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide

C22H34N4O2 — CID 42671656

IUPAC5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cc(N)ccc1N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C22H34N4O2/c1-3-24(4-2)22(28)19-16-18(23)10-11-20(19)25-12-7-13-26(15-14-25)21(27)17-8-5-6-9-17/h10-11,16-17H,3-9,12-15,23H2,1-2H3
InChIKeySHGWJAOFZPPDBQ-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.98
Rot. Bonds5

About 5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide

5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide (PubChem CID 42671656) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
PubChem CID42671656
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cc(N)ccc1N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C22H34N4O2/c1-3-24(4-2)22(28)19-16-18(23)10-11-20(19)25-12-7-13-26(15-14-25)21(27)17-8-5-6-9-17/h10-11,16-17H,3-9,12-15,23H2,1-2H3
InChIKeySHGWJAOFZPPDBQ-UHFFFAOYSA-N
XLogP2.98
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
The IUPAC name of 5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide (CID 42671656) is 5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
The canonical SMILES for 5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cc(N)ccc1N1CCCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
The InChIKey is SHGWJAOFZPPDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-3-24(4-2)22(28)19-16-18(23)10-11-20(19)25-12-7-13-26(15-14-25)21(27)17-8-5-6-9-17/h10-11,16-17H,3-9,12-15,23H2,1-2H3.
What are the key properties of 5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide has a molecular weight of 386.54 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 42671656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).