3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea

C19H30N4O2 — CID 119518811

IUPAC3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
SMILESCC(N)C1CCN(C(=O)CCNC(=O)N(C)Cc2ccccc2)CC1
InChIInChI=1S/C19H30N4O2/c1-15(20)17-9-12-23(13-10-17)18(24)8-11-21-19(25)22(2)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14,20H2,1-2H3,(H,21,25)
InChIKeyQTBVULLXFXYSPS-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.80
Rot. Bonds6

About 3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea

3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea (PubChem CID 119518811) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea.

Molecular Properties

Compound Name3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
PubChem CID119518811
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Name3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
SMILESCC(N)C1CCN(C(=O)CCNC(=O)N(C)Cc2ccccc2)CC1
InChIInChI=1S/C19H30N4O2/c1-15(20)17-9-12-23(13-10-17)18(24)8-11-21-19(25)22(2)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14,20H2,1-2H3,(H,21,25)
InChIKeyQTBVULLXFXYSPS-UHFFFAOYSA-N
XLogP1.80
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-methyl-3-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]urea;hydrochloride
CID 119561837
N-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119516744
3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119411270
1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea
CID 56515328
1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56505549
1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea
CID 56540351
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118385
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257410
N-[3-[4-(N-methylanilino)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 136578286
1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56515712
N-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide;hydrochloride
CID 119520156
1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516014

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea?
The IUPAC name of 3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea (CID 119518811) is 3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea.
What is the SMILES notation for 3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea?
The canonical SMILES for 3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea is CC(N)C1CCN(C(=O)CCNC(=O)N(C)Cc2ccccc2)CC1.
What is the InChIKey of 3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea?
The InChIKey is QTBVULLXFXYSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-15(20)17-9-12-23(13-10-17)18(24)8-11-21-19(25)22(2)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14,20H2,1-2H3,(H,21,25).
What are the key properties of 3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea?
3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea has a molecular weight of 346.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea is sourced from PubChem (CID 119518811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).