3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide

C23H36N6O3 — CID 23733637

IUPAC3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide
SMILESNc1cc(C(=O)NC2CCC(N)CC2)ccc1N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C23H36N6O3/c24-18-3-5-19(6-4-18)26-22(30)17-2-7-21(20(25)16-17)27-8-1-9-28(11-10-27)23(31)29-12-14-32-15-13-29/h2,7,16,18-19H,1,3-6,8-15,24-25H2,(H,26,30)
InChIKeyJVBWIKSJDTYJHQ-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.23
Rot. Bonds3

About 3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide

3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide (PubChem CID 23733637) has the molecular formula C23H36N6O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide.

Molecular Properties

Compound Name3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide
PubChem CID23733637
Molecular FormulaC23H36N6O3
Molecular Weight444.58 g/mol
Exact Mass444.28
IUPAC Name3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide
SMILESNc1cc(C(=O)NC2CCC(N)CC2)ccc1N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C23H36N6O3/c24-18-3-5-19(6-4-18)26-22(30)17-2-7-21(20(25)16-17)27-8-1-9-28(11-10-27)23(31)29-12-14-32-15-13-29/h2,7,16,18-19H,1,3-6,8-15,24-25H2,(H,26,30)
InChIKeyJVBWIKSJDTYJHQ-UHFFFAOYSA-N
XLogP1.23
TPSA117.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide?
The IUPAC name of 3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide (CID 23733637) is 3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide.
What is the SMILES notation for 3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide?
The canonical SMILES for 3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide is Nc1cc(C(=O)NC2CCC(N)CC2)ccc1N1CCCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide?
The InChIKey is JVBWIKSJDTYJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3/c24-18-3-5-19(6-4-18)26-22(30)17-2-7-21(20(25)16-17)27-8-1-9-28(11-10-27)23(31)29-12-14-32-15-13-29/h2,7,16,18-19H,1,3-6,8-15,24-25H2,(H,26,30).
What are the key properties of 3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide?
3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-aminocyclohexyl)-4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 23733637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).