N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide

C45H62N4O — CID 54567041

IUPACN-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide
SMILESCCCCC(CCCC)(CCCC)c1ccc(NC(=O)C(Cc2ccc3ccccc3c2)N/C(=N/CCC)NCCCc2ccccc2)cc1
InChIInChI=1S/C45H62N4O/c1-5-9-29-45(30-10-6-2,31-11-7-3)40-25-27-41(28-26-40)48-43(50)42(35-37-23-24-38-21-15-16-22-39(38)34-37)49-44(46-32-8-4)47-33-17-20-36-18-13-12-14-19-36/h12-16,18-19,21-28,34,42H,5-11,17,20,29-33,35H2,1-4H3,(H,48,50)(H2,46,47,49)
InChIKeyZUOTVFYXUDSFMF-UHFFFAOYSA-N
MW675.02 g/mol
LogP10.78
Rot. Bonds21

About N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide

N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide (PubChem CID 54567041) has the molecular formula C45H62N4O and a molecular weight of 675.02 g/mol. Its IUPAC name is N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide
PubChem CID54567041
Molecular FormulaC45H62N4O
Molecular Weight675.02 g/mol
Exact Mass674.49
IUPAC NameN-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide
SMILESCCCCC(CCCC)(CCCC)c1ccc(NC(=O)C(Cc2ccc3ccccc3c2)N/C(=N/CCC)NCCCc2ccccc2)cc1
InChIInChI=1S/C45H62N4O/c1-5-9-29-45(30-10-6-2,31-11-7-3)40-25-27-41(28-26-40)48-43(50)42(35-37-23-24-38-21-15-16-22-39(38)34-37)49-44(46-32-8-4)47-33-17-20-36-18-13-12-14-19-36/h12-16,18-19,21-28,34,42H,5-11,17,20,29-33,35H2,1-4H3,(H,48,50)(H2,46,47,49)
InChIKeyZUOTVFYXUDSFMF-UHFFFAOYSA-N
XLogP10.78
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.02
LogP ≤ 510.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Related Compounds

N-(4-butylphenyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 43006853
1-(4-butylphenyl)-3-naphthalen-2-ylurea
CID 17265768
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide
CID 87927236
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934
(2R)-N-(4-butylphenyl)-2-naphthalen-2-yloxybutanamide
CID 28573574
3-phenyl-2-(3-phenylpropylcarbamoylamino)-N-pyridin-4-ylpropanamide
CID 85095637
ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate
CID 146239968
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 102214300
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide
CID 54435355
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465
N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide
CID 87927206

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide (CID 54567041) is N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide is CCCCC(CCCC)(CCCC)c1ccc(NC(=O)C(Cc2ccc3ccccc3c2)N/C(=N/CCC)NCCCc2ccccc2)cc1.
What is the InChIKey of N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide?
The InChIKey is ZUOTVFYXUDSFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N4O/c1-5-9-29-45(30-10-6-2,31-11-7-3)40-25-27-41(28-26-40)48-43(50)42(35-37-23-24-38-21-15-16-22-39(38)34-37)49-44(46-32-8-4)47-33-17-20-36-18-13-12-14-19-36/h12-16,18-19,21-28,34,42H,5-11,17,20,29-33,35H2,1-4H3,(H,48,50)(H2,46,47,49).
What are the key properties of N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide?
N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide has a molecular weight of 675.02 g/mol, XLogP of 10.78, 21 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 54567041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).