[6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid

C20H29N5O4 — CID 145488661

IUPAC[6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid
SMILESCCCN(CC1C=CC(C(=O)NC2CC=CC=C2NC(=O)O)=NC1)C(=O)NCC
InChIInChI=1S/C20H29N5O4/c1-3-11-25(19(27)21-4-2)13-14-9-10-17(22-12-14)18(26)23-15-7-5-6-8-16(15)24-20(28)29/h5-6,8-10,14-15,24H,3-4,7,11-13H2,1-2H3,(H,21,27)(H,23,26)(H,28,29)
InChIKeyFQRDXIORIIKXPO-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.65
Rot. Bonds8

About [6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid

[6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid (PubChem CID 145488661) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is [6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid.

Molecular Properties

Compound Name[6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid
PubChem CID145488661
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name[6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid
SMILESCCCN(CC1C=CC(C(=O)NC2CC=CC=C2NC(=O)O)=NC1)C(=O)NCC
InChIInChI=1S/C20H29N5O4/c1-3-11-25(19(27)21-4-2)13-14-9-10-17(22-12-14)18(26)23-15-7-5-6-8-16(15)24-20(28)29/h5-6,8-10,14-15,24H,3-4,7,11-13H2,1-2H3,(H,21,27)(H,23,26)(H,28,29)
InChIKeyFQRDXIORIIKXPO-UHFFFAOYSA-N
XLogP1.65
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145482070
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145488591

Frequently Asked Questions

What is the IUPAC name of [6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid?
The IUPAC name of [6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid (CID 145488661) is [6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid.
What is the SMILES notation for [6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid?
The canonical SMILES for [6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid is CCCN(CC1C=CC(C(=O)NC2CC=CC=C2NC(=O)O)=NC1)C(=O)NCC.
What is the InChIKey of [6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid?
The InChIKey is FQRDXIORIIKXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-3-11-25(19(27)21-4-2)13-14-9-10-17(22-12-14)18(26)23-15-7-5-6-8-16(15)24-20(28)29/h5-6,8-10,14-15,24H,3-4,7,11-13H2,1-2H3,(H,21,27)(H,23,26)(H,28,29).
What are the key properties of [6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid?
[6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid has a molecular weight of 403.48 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-[[ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid is sourced from PubChem (CID 145488661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).