(3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride

C18H28ClN3O — CID 6446893

IUPAC(3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)/N=C1\CCCN1C.Cl
InChIInChI=1S/C18H27N3O.ClH/c1-12(2)14-8-6-9-15(13(3)4)17(14)20-18(22)19-16-10-7-11-21(16)5;/h6,8-9,12-13H,7,10-11H2,1-5H3,(H,20,22);1H/b19-16+;
InChIKeyMCCUULXAWZOQFZ-PXMDEAMVSA-N
MW337.90 g/mol
LogP5.01
Rot. Bonds3

About (3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride

(3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride (PubChem CID 6446893) has the molecular formula C18H28ClN3O and a molecular weight of 337.90 g/mol. Its IUPAC name is (3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride.

Molecular Properties

Compound Name(3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride
PubChem CID6446893
Molecular FormulaC18H28ClN3O
Molecular Weight337.90 g/mol
Exact Mass337.19
IUPAC Name(3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)/N=C1\CCCN1C.Cl
InChIInChI=1S/C18H27N3O.ClH/c1-12(2)14-8-6-9-15(13(3)4)17(14)20-18(22)19-16-10-7-11-21(16)5;/h6,8-9,12-13H,7,10-11H2,1-5H3,(H,20,22);1H/b19-16+;
InChIKeyMCCUULXAWZOQFZ-PXMDEAMVSA-N
XLogP5.01
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.90
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
CID 6445862
1-(1-methylpyrrolidin-2-ylidene)-3-naphthalen-1-ylurea
CID 54512666
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-[2,6-di(propan-2-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689940
N-[2,6-di(propan-2-yl)phenyl]-4-methylpiperazine-1-carboxamide
CID 108988458
(3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea
CID 164511451
2-(azocan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8583845
N-[2,6-di(propan-2-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 8778699
N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboxamide
CID 729635
N-[2,6-di(propan-2-yl)phenyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145734
N-[2,6-di(propan-2-yl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide
CID 113103376
N-[2,6-di(propan-2-yl)phenyl]-3-(propan-2-ylamino)propanamide
CID 109011721

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride?
The IUPAC name of (3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride (CID 6446893) is (3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride.
What is the SMILES notation for (3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride?
The canonical SMILES for (3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride is CC(C)c1cccc(C(C)C)c1NC(=O)/N=C1\CCCN1C.Cl.
What is the InChIKey of (3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride?
The InChIKey is MCCUULXAWZOQFZ-PXMDEAMVSA-N. The full InChI is InChI=1S/C18H27N3O.ClH/c1-12(2)14-8-6-9-15(13(3)4)17(14)20-18(22)19-16-10-7-11-21(16)5;/h6,8-9,12-13H,7,10-11H2,1-5H3,(H,20,22);1H/b19-16+;.
What are the key properties of (3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride?
(3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride has a molecular weight of 337.90 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride is sourced from PubChem (CID 6446893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).