N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide

C22H34N6O2 — CID 145488591

IUPACN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide
SMILESCCC/N=C(\C)NC(=O)N(CCC)CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1
InChIInChI=1S/C22H34N6O2/c1-4-12-24-16(3)26-22(30)28(13-5-2)15-17-10-11-20(25-14-17)21(29)27-19-9-7-6-8-18(19)23/h6-8,10-11,17,19H,4-5,9,12-15,23H2,1-3H3,(H,27,29)(H,24,26,30)
InChIKeyVCEBQNQGTXDEID-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.15
Rot. Bonds8

About N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide (PubChem CID 145488591) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide
PubChem CID145488591
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC NameN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide
SMILESCCC/N=C(\C)NC(=O)N(CCC)CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1
InChIInChI=1S/C22H34N6O2/c1-4-12-24-16(3)26-22(30)28(13-5-2)15-17-10-11-20(25-14-17)21(29)27-19-9-7-6-8-18(19)23/h6-8,10-11,17,19H,4-5,9,12-15,23H2,1-3H3,(H,27,29)(H,24,26,30)
InChIKeyVCEBQNQGTXDEID-UHFFFAOYSA-N
XLogP2.15
TPSA112.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 143397354
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145482070
3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide
CID 145488598
[6-[[3-[[Ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid
CID 145488661
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CID 145488718
N-(3-butyl-2,4-dioxo-4aH-benzo[g]pteridin-8-yl)acetamide
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CID 133599149
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1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 144701835
(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide
CID 177055216

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide?
The IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide (CID 145488591) is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide.
What is the SMILES notation for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide is CCC/N=C(\C)NC(=O)N(CCC)CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1.
What is the InChIKey of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide?
The InChIKey is VCEBQNQGTXDEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-4-12-24-16(3)26-22(30)28(13-5-2)15-17-10-11-20(25-14-17)21(29)27-19-9-7-6-8-18(19)23/h6-8,10-11,17,19H,4-5,9,12-15,23H2,1-3H3,(H,27,29)(H,24,26,30).
What are the key properties of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide?
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 145488591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).