1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea

C19H38N4O — CID 95967578

IUPAC1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea
SMILESCCN1CCN(C[C@@H](C)CNC(=O)N(C)C2CCCCCC2)CC1
InChIInChI=1S/C19H38N4O/c1-4-22-11-13-23(14-12-22)16-17(2)15-20-19(24)21(3)18-9-7-5-6-8-10-18/h17-18H,4-16H2,1-3H3,(H,20,24)/t17-/m0/s1
InChIKeyHDZKQUBXZLADFB-KRWDZBQOSA-N
MW338.54 g/mol
LogP2.62
Rot. Bonds6

About 1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea

1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea (PubChem CID 95967578) has the molecular formula C19H38N4O and a molecular weight of 338.54 g/mol. Its IUPAC name is 1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea.

Molecular Properties

Compound Name1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea
PubChem CID95967578
Molecular FormulaC19H38N4O
Molecular Weight338.54 g/mol
Exact Mass338.30
IUPAC Name1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea
SMILESCCN1CCN(C[C@@H](C)CNC(=O)N(C)C2CCCCCC2)CC1
InChIInChI=1S/C19H38N4O/c1-4-22-11-13-23(14-12-22)16-17(2)15-20-19(24)21(3)18-9-7-5-6-8-10-18/h17-18H,4-16H2,1-3H3,(H,20,24)/t17-/m0/s1
InChIKeyHDZKQUBXZLADFB-KRWDZBQOSA-N
XLogP2.62
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]azepane-1-carboxamide
CID 96520406
3-[[cyclopentyl(methyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62669199
1-amino-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]cyclohexane-1-carboxamide
CID 119902544
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 86823860
(3R)-N-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypiperidine-1-carboxamide
CID 95967582
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]cyclohexanesulfonamide
CID 71997349
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111446390
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 86823889
1-ethyl-N-(2-methyl-3-piperidin-1-ylpropyl)piperidin-4-amine
CID 54906375
1-cyclopentyl-1-methyl-3-propylurea
CID 115575080
N-(1-ethylpiperidin-4-yl)-N,2-dimethyl-3-(methylamino)propanamide;dihydrochloride
CID 119841952
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]pyrrolidine-3-carboxamide;trihydrochloride
CID 119902553

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea?
The IUPAC name of 1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea (CID 95967578) is 1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea.
What is the SMILES notation for 1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea?
The canonical SMILES for 1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea is CCN1CCN(C[C@@H](C)CNC(=O)N(C)C2CCCCCC2)CC1.
What is the InChIKey of 1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea?
The InChIKey is HDZKQUBXZLADFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H38N4O/c1-4-22-11-13-23(14-12-22)16-17(2)15-20-19(24)21(3)18-9-7-5-6-8-10-18/h17-18H,4-16H2,1-3H3,(H,20,24)/t17-/m0/s1.
What are the key properties of 1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea?
1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea has a molecular weight of 338.54 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylurea is sourced from PubChem (CID 95967578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).