12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide

C27H41N5O — CID 71562300

IUPAC12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide
SMILESNCCCCCCCCCCCC(=O)Nc1ccc(CCc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C27H41N5O/c28-21-9-7-5-3-1-2-4-6-8-10-26(33)31-24-17-13-22(14-18-24)11-12-23-15-19-25(20-16-23)32-27(29)30/h13-20H,1-12,21,28H2,(H,31,33)(H4,29,30,32)
InChIKeyCMATVJIUDAYPAY-UHFFFAOYSA-N
MW451.66 g/mol
LogP5.17
Rot. Bonds16

About 12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide

12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide (PubChem CID 71562300) has the molecular formula C27H41N5O and a molecular weight of 451.66 g/mol. Its IUPAC name is 12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide.

Molecular Properties

Compound Name12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide
PubChem CID71562300
Molecular FormulaC27H41N5O
Molecular Weight451.66 g/mol
Exact Mass451.33
IUPAC Name12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide
SMILESNCCCCCCCCCCCC(=O)Nc1ccc(CCc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C27H41N5O/c28-21-9-7-5-3-1-2-4-6-8-10-26(33)31-24-17-13-22(14-18-24)11-12-23-15-19-25(20-16-23)32-27(29)30/h13-20H,1-12,21,28H2,(H,31,33)(H4,29,30,32)
InChIKeyCMATVJIUDAYPAY-UHFFFAOYSA-N
XLogP5.17
TPSA119.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

Analyze 12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide with MolForge

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

Launch Full Analysis

Related Compounds

5-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]pentanamide
CID 71562054
6-amino-N-(4-pentylphenyl)hexanamide
CID 61248961
6-amino-N-[4-(carbamoylamino)phenyl]hexanamide
CID 43711108
4-(6-aminohexanoylamino)benzamide
CID 24702559
7-amino-N-[4-[(carbamoylamino)methyl]phenyl]heptanamide;hydrochloride
CID 119757592
7-amino-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]heptanamide
CID 119862086
7-amino-N-(4-bromophenyl)heptanamide;hydrochloride
CID 119670334
4-amino-N-(4-pentylphenyl)butanamide
CID 61248586
4-amino-N-[4-(carbamoylamino)phenyl]butanamide
CID 43711123
7-amino-N-(4-anilinophenyl)heptanamide
CID 119676142
N-(4-heptylphenyl)heptanamide
CID 101077737
ethyl N-[4-(6-aminohexanoylamino)phenyl]carbamate
CID 43706422

Frequently Asked Questions

What is the IUPAC name of 12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide?
The IUPAC name of 12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide (CID 71562300) is 12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide.
What is the SMILES notation for 12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide?
The canonical SMILES for 12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide is NCCCCCCCCCCCC(=O)Nc1ccc(CCc2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of 12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide?
The InChIKey is CMATVJIUDAYPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O/c28-21-9-7-5-3-1-2-4-6-8-10-26(33)31-24-17-13-22(14-18-24)11-12-23-15-19-25(20-16-23)32-27(29)30/h13-20H,1-12,21,28H2,(H,31,33)(H4,29,30,32).
What are the key properties of 12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide?
12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide has a molecular weight of 451.66 g/mol, XLogP of 5.17, 16 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]dodecanamide is sourced from PubChem (CID 71562300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).