2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine

C32H42Cl2N4O4 — CID 143386834

IUPAC2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine
SMILESCCC(=O)c1ccc(N2CCCN(C=O)CC2)c(NC(=O)c2ccoc2)c1.CCCc1ccc(Cl)cc1Cl.CCNC
InChIInChI=1S/C20H23N3O4.C9H10Cl2.C3H9N/c1-2-19(25)15-4-5-18(23-8-3-7-22(14-24)9-10-23)17(12-15)21-20(26)16-6-11-27-13-16;1-2-3-7-4-5-8(10)6-9(7)11;1-3-4-2/h4-6,11-14H,2-3,7-10H2,1H3,(H,21,26);4-6H,2-3H2,1H3;4H,3H2,1-2H3
InChIKeyQBTBLZSJGNPKCP-UHFFFAOYSA-N
MW617.62 g/mol
LogP6.96
Rot. Bonds9

About 2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine

2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine (PubChem CID 143386834) has the molecular formula C32H42Cl2N4O4 and a molecular weight of 617.62 g/mol. Its IUPAC name is 2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine.

Molecular Properties

Compound Name2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine
PubChem CID143386834
Molecular FormulaC32H42Cl2N4O4
Molecular Weight617.62 g/mol
Exact Mass616.26
IUPAC Name2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine
SMILESCCC(=O)c1ccc(N2CCCN(C=O)CC2)c(NC(=O)c2ccoc2)c1.CCCc1ccc(Cl)cc1Cl.CCNC
InChIInChI=1S/C20H23N3O4.C9H10Cl2.C3H9N/c1-2-19(25)15-4-5-18(23-8-3-7-22(14-24)9-10-23)17(12-15)21-20(26)16-6-11-27-13-16;1-2-3-7-4-5-8(10)6-9(7)11;1-3-4-2/h4-6,11-14H,2-3,7-10H2,1H3,(H,21,26);4-6H,2-3H2,1H3;4H,3H2,1-2H3
InChIKeyQBTBLZSJGNPKCP-UHFFFAOYSA-N
XLogP6.96
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.62
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 89383708
4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605007
4-(2,4-dichlorophenyl)piperazine-1-carbaldehyde
CID 143237581
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 3993483
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-(4-propanoylphenoxy)acetamide
CID 7551811
4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 69406989
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-propan-2-yloxybenzamide
CID 17066104
1-(5-chloro-2-piperidin-1-ylphenyl)-3-propylurea
CID 47103290
5-chloro-2-(furan-3-carbonylamino)benzoic acid
CID 16771214
N-[5-[3-(4-chlorophenyl)propanoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 148723104
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 3526541
4-chloro-N-[5-chloro-2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1489362

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine?
The IUPAC name of 2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine (CID 143386834) is 2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine.
What is the SMILES notation for 2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine?
The canonical SMILES for 2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine is CCC(=O)c1ccc(N2CCCN(C=O)CC2)c(NC(=O)c2ccoc2)c1.CCCc1ccc(Cl)cc1Cl.CCNC.
What is the InChIKey of 2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine?
The InChIKey is QBTBLZSJGNPKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4.C9H10Cl2.C3H9N/c1-2-19(25)15-4-5-18(23-8-3-7-22(14-24)9-10-23)17(12-15)21-20(26)16-6-11-27-13-16;1-2-3-7-4-5-8(10)6-9(7)11;1-3-4-2/h4-6,11-14H,2-3,7-10H2,1H3,(H,21,26);4-6H,2-3H2,1H3;4H,3H2,1-2H3.
What are the key properties of 2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine?
2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine has a molecular weight of 617.62 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine is sourced from PubChem (CID 143386834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).