N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide

C28H29Cl2N5O2 — CID 152760572

IUPACN-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=NN=Cc2ccc(Cl)cc2)NN=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H29Cl2N5O2/c1-2-3-4-5-18-37-26-16-10-23(11-17-26)27(36)33-28(34-31-19-21-6-12-24(29)13-7-21)35-32-20-22-8-14-25(30)15-9-22/h6-17,19-20H,2-5,18H2,1H3,(H2,33,34,35,36)
InChIKeyNCDXPGKUJPFMBH-UHFFFAOYSA-N
MW538.48 g/mol
LogP6.70
Rot. Bonds11

About N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide

N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide (PubChem CID 152760572) has the molecular formula C28H29Cl2N5O2 and a molecular weight of 538.48 g/mol. Its IUPAC name is N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide
PubChem CID152760572
Molecular FormulaC28H29Cl2N5O2
Molecular Weight538.48 g/mol
Exact Mass537.17
IUPAC NameN-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=NN=Cc2ccc(Cl)cc2)NN=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H29Cl2N5O2/c1-2-3-4-5-18-37-26-16-10-23(11-17-26)27(36)33-28(34-31-19-21-6-12-24(29)13-7-21)35-32-20-22-8-14-25(30)15-9-22/h6-17,19-20H,2-5,18H2,1H3,(H2,33,34,35,36)
InChIKeyNCDXPGKUJPFMBH-UHFFFAOYSA-N
XLogP6.70
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
CID 19190680
N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-iodobenzamide
CID 135834176
N-[(4-bromophenyl)methylideneamino]-4-hexoxybenzamide
CID 4930486
2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine
CID 172923446
4-chloro-N-[(Z)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 5402776
N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide
CID 173463123
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
[(E)-(4-heptoxyphenyl)methylideneamino]urea
CID 14915218
4-[(4-ethoxyphenoxy)methyl]-N-[(4-hexoxyphenyl)methylideneamino]benzamide
CID 4541932
N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide
CID 135834221
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717

Frequently Asked Questions

What is the IUPAC name of N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide?
The IUPAC name of N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide (CID 152760572) is N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide?
The canonical SMILES for N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=NN=Cc2ccc(Cl)cc2)NN=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide?
The InChIKey is NCDXPGKUJPFMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O2/c1-2-3-4-5-18-37-26-16-10-23(11-17-26)27(36)33-28(34-31-19-21-6-12-24(29)13-7-21)35-32-20-22-8-14-25(30)15-9-22/h6-17,19-20H,2-5,18H2,1H3,(H2,33,34,35,36).
What are the key properties of N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide?
N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide has a molecular weight of 538.48 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide is sourced from PubChem (CID 152760572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).