4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C29H29Cl2N9O — CID 67489112

IUPAC4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESNCN=C(Nc1cc(Cl)cc(Cl)c1)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C29H29Cl2N9O/c30-23-14-24(31)16-25(15-23)34-29(33-18-32)40(26-12-10-21(11-13-26)20-4-2-1-3-5-20)17-19-6-8-22(9-7-19)27(41)35-28-36-38-39-37-28/h4,6-16H,1-3,5,17-18,32H2,(H,33,34)(H2,35,36,37,38,39,41)
InChIKeyUQYFEKOXQCQVNQ-UHFFFAOYSA-N
MW590.52 g/mol
LogP6.11
Rot. Bonds8

About 4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 67489112) has the molecular formula C29H29Cl2N9O and a molecular weight of 590.52 g/mol. Its IUPAC name is 4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID67489112
Molecular FormulaC29H29Cl2N9O
Molecular Weight590.52 g/mol
Exact Mass589.19
IUPAC Name4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESNCN=C(Nc1cc(Cl)cc(Cl)c1)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C29H29Cl2N9O/c30-23-14-24(31)16-25(15-23)34-29(33-18-32)40(26-12-10-21(11-13-26)20-4-2-1-3-5-20)17-19-6-8-22(9-7-19)27(41)35-28-36-38-39-37-28/h4,6-16H,1-3,5,17-18,32H2,(H,33,34)(H2,35,36,37,38,39,41)
InChIKeyUQYFEKOXQCQVNQ-UHFFFAOYSA-N
XLogP6.11
TPSA137.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 67489112) is 4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is NCN=C(Nc1cc(Cl)cc(Cl)c1)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2=CCCCC2)cc1.
What is the InChIKey of 4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is UQYFEKOXQCQVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N9O/c30-23-14-24(31)16-25(15-23)34-29(33-18-32)40(26-12-10-21(11-13-26)20-4-2-1-3-5-20)17-19-6-8-22(9-7-19)27(41)35-28-36-38-39-37-28/h4,6-16H,1-3,5,17-18,32H2,(H,33,34)(H2,35,36,37,38,39,41).
What are the key properties of 4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 590.52 g/mol, XLogP of 6.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 67489112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).