4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide

C18H23N5O — CID 71561928

IUPAC4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide
SMILESNCCCC(=O)Nc1ccc(Cc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C18H23N5O/c19-11-1-2-17(24)22-15-7-3-13(4-8-15)12-14-5-9-16(10-6-14)23-18(20)21/h3-10H,1-2,11-12,19H2,(H,22,24)(H4,20,21,23)
InChIKeyKBQOKCUQRYKJGX-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.86
Rot. Bonds7

About 4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide

4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide (PubChem CID 71561928) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide
PubChem CID71561928
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide
SMILESNCCCC(=O)Nc1ccc(Cc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C18H23N5O/c19-11-1-2-17(24)22-15-7-3-13(4-8-15)12-14-5-9-16(10-6-14)23-18(20)21/h3-10H,1-2,11-12,19H2,(H,22,24)(H4,20,21,23)
InChIKeyKBQOKCUQRYKJGX-UHFFFAOYSA-N
XLogP1.86
TPSA119.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide?
The IUPAC name of 4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide (CID 71561928) is 4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide.
What is the SMILES notation for 4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide?
The canonical SMILES for 4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide is NCCCC(=O)Nc1ccc(Cc2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of 4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide?
The InChIKey is KBQOKCUQRYKJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c19-11-1-2-17(24)22-15-7-3-13(4-8-15)12-14-5-9-16(10-6-14)23-18(20)21/h3-10H,1-2,11-12,19H2,(H,22,24)(H4,20,21,23).
What are the key properties of 4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide?
4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide has a molecular weight of 325.42 g/mol, XLogP of 1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]butanamide is sourced from PubChem (CID 71561928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).