4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide

C17H27N7O4 — CID 123612324

IUPAC4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide
SMILESNC(=O)c1cc(C=O)c(OCCCCN=C(N)N)cc1OCCCN=C(N)N
InChIInChI=1S/C17H27N7O4/c18-15(26)12-8-11(10-25)13(27-6-2-1-4-23-16(19)20)9-14(12)28-7-3-5-24-17(21)22/h8-10H,1-7H2,(H2,18,26)(H4,19,20,23)(H4,21,22,24)
InChIKeyBKLLGCAUCXRQIL-UHFFFAOYSA-N
MW393.45 g/mol
LogP-0.93
Rot. Bonds13

About 4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide

4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide (PubChem CID 123612324) has the molecular formula C17H27N7O4 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide.

Molecular Properties

Compound Name4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide
PubChem CID123612324
Molecular FormulaC17H27N7O4
Molecular Weight393.45 g/mol
Exact Mass393.21
IUPAC Name4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide
SMILESNC(=O)c1cc(C=O)c(OCCCCN=C(N)N)cc1OCCCN=C(N)N
InChIInChI=1S/C17H27N7O4/c18-15(26)12-8-11(10-25)13(27-6-2-1-4-23-16(19)20)9-14(12)28-7-3-5-24-17(21)22/h8-10H,1-7H2,(H2,18,26)(H4,19,20,23)(H4,21,22,24)
InChIKeyBKLLGCAUCXRQIL-UHFFFAOYSA-N
XLogP-0.93
TPSA207.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide?
The IUPAC name of 4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide (CID 123612324) is 4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide.
What is the SMILES notation for 4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide?
The canonical SMILES for 4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide is NC(=O)c1cc(C=O)c(OCCCCN=C(N)N)cc1OCCCN=C(N)N.
What is the InChIKey of 4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide?
The InChIKey is BKLLGCAUCXRQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O4/c18-15(26)12-8-11(10-25)13(27-6-2-1-4-23-16(19)20)9-14(12)28-7-3-5-24-17(21)22/h8-10H,1-7H2,(H2,18,26)(H4,19,20,23)(H4,21,22,24).
What are the key properties of 4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide?
4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide has a molecular weight of 393.45 g/mol, XLogP of -0.93, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide is sourced from PubChem (CID 123612324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).