N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide

C28H30N4O2 — CID 59110644

IUPACN-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NC(C)c2ccc3c(c2)CCCC3)c2ccccc2)cc1
InChIInChI=1S/C28H30N4O2/c1-18(22-12-11-19-7-5-6-10-23(19)17-22)31-27(33)25(20-8-3-2-4-9-20)28(34)32-24-15-13-21(14-16-24)26(29)30/h2-4,8-9,11-18,25H,5-7,10H2,1H3,(H3,29,30)(H,31,33)(H,32,34)
InChIKeyQMPVLOIXDFHNDI-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.45
Rot. Bonds7

About N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide

N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide (PubChem CID 59110644) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide
PubChem CID59110644
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC NameN-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NC(C)c2ccc3c(c2)CCCC3)c2ccccc2)cc1
InChIInChI=1S/C28H30N4O2/c1-18(22-12-11-19-7-5-6-10-23(19)17-22)31-27(33)25(20-8-3-2-4-9-20)28(34)32-24-15-13-21(14-16-24)26(29)30/h2-4,8-9,11-18,25H,5-7,10H2,1H3,(H3,29,30)(H,31,33)(H,32,34)
InChIKeyQMPVLOIXDFHNDI-UHFFFAOYSA-N
XLogP4.45
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide
CID 59110614
N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide
CID 142132970
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide
CID 59110646
(2R)-N-(4-acetylphenyl)-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanamide
CID 8858993
(2R)-2-amino-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 54995740
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 56515692
N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide
CID 59110641
(2S)-2-amino-3-phenyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 119272187
N-(4-carbamimidoylphenyl)-2-phenyl-N'-[(2-phenylphenyl)methyl]propanediamide
CID 59110621
4-oxo-4-phenyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 108795927
1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108868681
1-(4-bromophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108869222

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide (CID 59110644) is N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide is [H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NC(C)c2ccc3c(c2)CCCC3)c2ccccc2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide?
The InChIKey is QMPVLOIXDFHNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-18(22-12-11-19-7-5-6-10-23(19)17-22)31-27(33)25(20-8-3-2-4-9-20)28(34)32-24-15-13-21(14-16-24)26(29)30/h2-4,8-9,11-18,25H,5-7,10H2,1H3,(H3,29,30)(H,31,33)(H,32,34).
What are the key properties of N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide?
N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide has a molecular weight of 454.57 g/mol, XLogP of 4.45, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide is sourced from PubChem (CID 59110644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).