N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide

C21H27N3O — CID 3839091

IUPACN-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide
SMILESCC(C)N(/C(=N\Cc1ccccc1)NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C21H27N3O/c1-16(2)24(17(3)4)21(22-15-18-11-7-5-8-12-18)23-20(25)19-13-9-6-10-14-19/h5-14,16-17H,15H2,1-4H3,(H,22,23,25)
InChIKeyWNYZHPKSSNUNSE-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.09
Rot. Bonds5

About N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide

N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide (PubChem CID 3839091) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide
PubChem CID3839091
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide
SMILESCC(C)N(/C(=N\Cc1ccccc1)NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C21H27N3O/c1-16(2)24(17(3)4)21(22-15-18-11-7-5-8-12-18)23-20(25)19-13-9-6-10-14-19/h5-14,16-17H,15H2,1-4H3,(H,22,23,25)
InChIKeyWNYZHPKSSNUNSE-UHFFFAOYSA-N
XLogP4.09
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide?
The IUPAC name of N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide (CID 3839091) is N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide.
What is the SMILES notation for N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide?
The canonical SMILES for N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide is CC(C)N(/C(=N\Cc1ccccc1)NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide?
The InChIKey is WNYZHPKSSNUNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16(2)24(17(3)4)21(22-15-18-11-7-5-8-12-18)23-20(25)19-13-9-6-10-14-19/h5-14,16-17H,15H2,1-4H3,(H,22,23,25).
What are the key properties of N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide?
N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide has a molecular weight of 337.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-benzyl-N,N-di(propan-2-yl)carbamimidoyl]benzamide is sourced from PubChem (CID 3839091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).