1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C32H36N4O2 — CID 70135344

IUPAC1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCc1ccc(C(C)(C)C)cc1N(C(N)=O)c1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIInChI=1S/C32H36N4O2/c1-22-9-11-24(32(2,3)4)19-30(22)36(31(33)37)29-14-13-26(27-7-5-6-8-28(27)29)23-10-12-25(34-20-23)21-35-15-17-38-18-16-35/h5-14,19-20H,15-18,21H2,1-4H3,(H2,33,37)
InChIKeyTYULTLVERPXTDK-UHFFFAOYSA-N
MW508.67 g/mol
LogP6.56
Rot. Bonds5

About 1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 70135344) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID70135344
Molecular FormulaC32H36N4O2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC Name1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCc1ccc(C(C)(C)C)cc1N(C(N)=O)c1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIInChI=1S/C32H36N4O2/c1-22-9-11-24(32(2,3)4)19-30(22)36(31(33)37)29-14-13-26(27-7-5-6-8-28(27)29)23-10-12-25(34-20-23)21-35-15-17-38-18-16-35/h5-14,19-20H,15-18,21H2,1-4H3,(H2,33,37)
InChIKeyTYULTLVERPXTDK-UHFFFAOYSA-N
XLogP6.56
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Urea, N-[3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[4-[6-(4-morpholinylmethyl)-3-pyridinyl]-1-naphthalenyl]-
CID 9872939
N-5-isoquinolinyl-N'-[4-(4-morpholinyl)benzyl]urea
CID 10248092
N-{[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl}-N'-isoquinolin-5-ylurea
CID 10385728
N-(2-Morpholin-4-ylethyl)benzo(g)quinolin-4-amine
CID 182791
N-(4-Morpholin-4-ylphenyl)benzo(g)quinolin-4-amine
CID 182792
4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide
CID 2832016
1-(2-Methyl-5-propan-2-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 9827078
1-(5-tert-Butyl-2-methyphenyl)-3-[4-(6-morpholin-4-ylmethyl-pyridin-3-yl)-naphthalen-1-yl]urea
CID 9870915
1-[5-Tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 10196777
1-(3,3-Diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-(3-pyridin-3-ylphenyl)urea
CID 16735043
4-[[4-(5,7-Dimethyl-4-phenyl-6-quinolyl)phenyl]methyl]morpholine
CID 126594047
1-(5-Tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 44591501

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 70135344) is 1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is Cc1ccc(C(C)(C)C)cc1N(C(N)=O)c1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.
What is the InChIKey of 1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is TYULTLVERPXTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-22-9-11-24(32(2,3)4)19-30(22)36(31(33)37)29-14-13-26(27-7-5-6-8-28(27)29)23-10-12-25(34-20-23)21-35-15-17-38-18-16-35/h5-14,19-20H,15-18,21H2,1-4H3,(H2,33,37).
What are the key properties of 1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 508.67 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 70135344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).