1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea

C21H31N3O — CID 99808511

IUPAC1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
SMILESCc1cccnc1[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)C(C)C
InChIInChI=1S/C21H31N3O/c1-13(2)18(19-14(3)5-4-6-22-19)23-20(25)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h4-6,13,15-18H,7-12H2,1-3H3,(H2,23,24,25)/t15?,16?,17?,18-,21?/m1/s1
InChIKeyYVVSNTFLDLMVRX-IGDKPHCXSA-N
MW341.50 g/mol
LogP4.36
Rot. Bonds4

About 1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea

1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea (PubChem CID 99808511) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
PubChem CID99808511
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
SMILESCc1cccnc1[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)C(C)C
InChIInChI=1S/C21H31N3O/c1-13(2)18(19-14(3)5-4-6-22-19)23-20(25)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h4-6,13,15-18H,7-12H2,1-3H3,(H2,23,24,25)/t15?,16?,17?,18-,21?/m1/s1
InChIKeyYVVSNTFLDLMVRX-IGDKPHCXSA-N
XLogP4.36
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-methyl (1S,2R)-2-[[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoyl]cyclopropane-1-carboxylate
CID 96550279
cis-methyl (1S,2R)-2-[[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoyl]cyclopropane-1-carboxylate
CID 96550280
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
CID 111631045
1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
CID 111414440
2-[ethyl-[3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122002450
1-(2-ethyl-2-hydroxybutyl)-3-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
CID 111414441
1-(2-hydroxy-1-phenylethyl)-3-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
CID 111414422
3-amino-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119885546
N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 96550308
(2S)-2-methyl-N-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfanylpropanamide
CID 95628271
1-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
CID 97225250
2-[2-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]amino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119133858

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea (CID 99808511) is 1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea is Cc1cccnc1[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)C(C)C.
What is the InChIKey of 1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea?
The InChIKey is YVVSNTFLDLMVRX-IGDKPHCXSA-N. The full InChI is InChI=1S/C21H31N3O/c1-13(2)18(19-14(3)5-4-6-22-19)23-20(25)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h4-6,13,15-18H,7-12H2,1-3H3,(H2,23,24,25)/t15?,16?,17?,18-,21?/m1/s1.
What are the key properties of 1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea?
1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea has a molecular weight of 341.50 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea is sourced from PubChem (CID 99808511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).