1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea

C20H28N2O — CID 53431644

IUPAC1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea
SMILESCCCC(CCC)C(C)N(C(N)=O)c1cccc2ccccc12
InChIInChI=1S/C20H28N2O/c1-4-9-16(10-5-2)15(3)22(20(21)23)19-14-8-12-17-11-6-7-13-18(17)19/h6-8,11-16H,4-5,9-10H2,1-3H3,(H2,21,23)
InChIKeyCOEGCXHIURAELT-UHFFFAOYSA-N
MW312.46 g/mol
LogP5.33
Rot. Bonds7

About 1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea

1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea (PubChem CID 53431644) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea.

Molecular Properties

Compound Name1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea
PubChem CID53431644
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea
SMILESCCCC(CCC)C(C)N(C(N)=O)c1cccc2ccccc12
InChIInChI=1S/C20H28N2O/c1-4-9-16(10-5-2)15(3)22(20(21)23)19-14-8-12-17-11-6-7-13-18(17)19/h6-8,11-16H,4-5,9-10H2,1-3H3,(H2,21,23)
InChIKeyCOEGCXHIURAELT-UHFFFAOYSA-N
XLogP5.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid
CID 71433211
propyl N-methyl-N-naphthalen-1-ylcarbamate
CID 71338053
(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
CID 18638332
2-[amino(naphthalen-1-yl)amino]propanoic acid
CID 68905230
(2R)-2-[naphthalen-1-yl(propyl)amino]propanoic acid
CID 125045111
(2R)-2-amino-N-ethyl-3-methyl-N-naphthalen-1-ylbutanamide
CID 79011768
diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate
CID 177413692
2-amino-N-ethyl-2-methyl-N-naphthalen-1-ylpropanamide
CID 61265760
(2R)-2-chloro-N-ethyl-N-naphthalen-1-ylpropanamide
CID 2529538
methyl N-methoxycarbonyl-N-naphthalen-1-ylcarbamate
CID 138084079
1-naphthalen-1-yl-1-sulfamoylurea
CID 174809861
1-naphthalen-1-yl-1-thionitrosourea
CID 142806020

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea?
The IUPAC name of 1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea (CID 53431644) is 1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea.
What is the SMILES notation for 1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea?
The canonical SMILES for 1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea is CCCC(CCC)C(C)N(C(N)=O)c1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea?
The InChIKey is COEGCXHIURAELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-4-9-16(10-5-2)15(3)22(20(21)23)19-14-8-12-17-11-6-7-13-18(17)19/h6-8,11-16H,4-5,9-10H2,1-3H3,(H2,21,23).
What are the key properties of 1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea?
1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea has a molecular weight of 312.46 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea is sourced from PubChem (CID 53431644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).