1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea

C18H30N4O — CID 95622136

IUPAC1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea
SMILESC[C@@H](CCNC(=O)NC[C@H]1CN(C)CCN1C)c1ccccc1
InChIInChI=1S/C18H30N4O/c1-15(16-7-5-4-6-8-16)9-10-19-18(23)20-13-17-14-21(2)11-12-22(17)3/h4-8,15,17H,9-14H2,1-3H3,(H2,19,20,23)/t15-,17-/m0/s1
InChIKeyWLHVVZNTBDULSK-RDJZCZTQSA-N
MW318.46 g/mol
LogP1.73
Rot. Bonds6

About 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea

1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea (PubChem CID 95622136) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea.

Molecular Properties

Compound Name1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea
PubChem CID95622136
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea
SMILESC[C@@H](CCNC(=O)NC[C@H]1CN(C)CCN1C)c1ccccc1
InChIInChI=1S/C18H30N4O/c1-15(16-7-5-4-6-8-16)9-10-19-18(23)20-13-17-14-21(2)11-12-22(17)3/h4-8,15,17H,9-14H2,1-3H3,(H2,19,20,23)/t15-,17-/m0/s1
InChIKeyWLHVVZNTBDULSK-RDJZCZTQSA-N
XLogP1.73
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine
CID 63896874
2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65226816
N-[2-[[(3S)-3-phenylbutyl]carbamoylamino]ethyl]acetamide
CID 125145755
3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid
CID 63896213
(2R)-2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide
CID 78953659
(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 63898251
2-(cyclopropylmethylamino)-N-(3-phenylbutyl)acetamide
CID 55152746
1-butyl-3-(3-phenylbutyl)urea
CID 115600283
2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride
CID 119903237
1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
CID 96516446
N-(3-phenylbutyl)benzamide
CID 62403316
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[(1-ethylcyclopropyl)methyl]urea
CID 71976500

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea?
The IUPAC name of 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea (CID 95622136) is 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea.
What is the SMILES notation for 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea?
The canonical SMILES for 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea is C[C@@H](CCNC(=O)NC[C@H]1CN(C)CCN1C)c1ccccc1.
What is the InChIKey of 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea?
The InChIKey is WLHVVZNTBDULSK-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H30N4O/c1-15(16-7-5-4-6-8-16)9-10-19-18(23)20-13-17-14-21(2)11-12-22(17)3/h4-8,15,17H,9-14H2,1-3H3,(H2,19,20,23)/t15-,17-/m0/s1.
What are the key properties of 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea?
1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea has a molecular weight of 318.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea is sourced from PubChem (CID 95622136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).