N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide

C14H22N4O — CID 11032700

IUPACN-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(N)=N/CCCN(C)C)cc1
InChIInChI=1S/C14H22N4O/c1-11-5-7-12(8-6-11)13(19)17-14(15)16-9-4-10-18(2)3/h5-8H,4,9-10H2,1-3H3,(H3,15,16,17,19)
InChIKeyLNIDMBZHISBPJW-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.99
Rot. Bonds5

About N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide

N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide (PubChem CID 11032700) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide
PubChem CID11032700
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC NameN-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(N)=N/CCCN(C)C)cc1
InChIInChI=1S/C14H22N4O/c1-11-5-7-12(8-6-11)13(19)17-14(15)16-9-4-10-18(2)3/h5-8H,4,9-10H2,1-3H3,(H3,15,16,17,19)
InChIKeyLNIDMBZHISBPJW-UHFFFAOYSA-N
XLogP0.99
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide?
The IUPAC name of N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide (CID 11032700) is N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(N)=N/CCCN(C)C)cc1.
What is the InChIKey of N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide?
The InChIKey is LNIDMBZHISBPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-11-5-7-12(8-6-11)13(19)17-14(15)16-9-4-10-18(2)3/h5-8H,4,9-10H2,1-3H3,(H3,15,16,17,19).
What are the key properties of N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide?
N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide has a molecular weight of 262.36 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 11032700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).