3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea

C25H30N4O — CID 23737954

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C25H30N4O/c1-18(2)22-12-9-13-23(19(3)4)24(22)28-25(30)29(16-20-10-5-7-14-26-20)17-21-11-6-8-15-27-21/h5-15,18-19H,16-17H2,1-4H3,(H,28,30)
InChIKeyDZHWMQPIOIQCQJ-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.96
Rot. Bonds7

About 3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea

3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea (PubChem CID 23737954) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea
PubChem CID23737954
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C25H30N4O/c1-18(2)22-12-9-13-23(19(3)4)24(22)28-25(30)29(16-20-10-5-7-14-26-20)17-21-11-6-8-15-27-21/h5-15,18-19H,16-17H2,1-4H3,(H,28,30)
InChIKeyDZHWMQPIOIQCQJ-UHFFFAOYSA-N
XLogP5.96
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyanoethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)urea
CID 71857134
1-ethyl-3-(2-ethyl-6-propan-2-ylphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 23988043
3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea
CID 23820633
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-2-ylmethyl)thiourea
CID 134113662
N'-[2-[2,6-di(propan-2-yl)anilino]ethyl]-N-[2,6-di(propan-2-yl)phenyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine;technetium;dichloride
CID 18441374
N'-[2-[2,6-di(propan-2-yl)anilino]ethyl]-N-[2,6-di(propan-2-yl)phenyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine;silver;dichloride
CID 18441373
3-(2,6-diethylphenyl)-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 47489186
(2S)-2-[bis(pyridin-2-ylmethyl)amino]-N,N-bis(pyridin-2-ylmethyl)propanamide
CID 102088447
N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide
CID 46995679
N-[2,6-di(propan-2-yl)phenyl]-N'-(2-pyridin-2-ylethyl)benzenecarboximidamide
CID 139174144
1-N-(2-methyl-6-propan-2-ylphenyl)-2-N-(pyridin-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109136931
N-benzyl-1-phenylmethanamine;1,1-dibenzyl-3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]urea
CID 67914803

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea (CID 23737954) is 3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea is CC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea?
The InChIKey is DZHWMQPIOIQCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-18(2)22-12-9-13-23(19(3)4)24(22)28-25(30)29(16-20-10-5-7-14-26-20)17-21-11-6-8-15-27-21/h5-15,18-19H,16-17H2,1-4H3,(H,28,30).
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea?
3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea has a molecular weight of 402.54 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 23737954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).