1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea

C18H30N4O — CID 100665127

IUPAC1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccccc1N1CCC(CN(C)C)CC1
InChIInChI=1S/C18H30N4O/c1-14(2)19-18(23)20-16-7-5-6-8-17(16)22-11-9-15(10-12-22)13-21(3)4/h5-8,14-15H,9-13H2,1-4H3,(H2,19,20,23)
InChIKeyQRPLXDOJPXOVAX-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.99
Rot. Bonds5

About 1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea

1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea (PubChem CID 100665127) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea
PubChem CID100665127
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccccc1N1CCC(CN(C)C)CC1
InChIInChI=1S/C18H30N4O/c1-14(2)19-18(23)20-16-7-5-6-8-17(16)22-11-9-15(10-12-22)13-21(3)4/h5-8,14-15H,9-13H2,1-4H3,(H2,19,20,23)
InChIKeyQRPLXDOJPXOVAX-UHFFFAOYSA-N
XLogP2.99
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide
CID 166277960
N-[2-(4-benzylpiperidin-1-yl)phenyl]propanamide
CID 175142313
(1S)-1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanamine
CID 78934565
N-[2-[4-(aminomethyl)piperidin-1-yl]phenyl]acetamide
CID 68551320
(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide
CID 91225497
(3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-piperidin-1-ylphenyl)pyrrolidine-1-carboxamide
CID 95786677
N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-piperidin-1-ylphenyl)carbamoylamino]butanamide
CID 91054696
3-methyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide
CID 75401430
4-chloro-N-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
CID 166319617
2-methyl-N-(2-pyrrolidin-1-ylphenyl)pentanamide
CID 78792531
(1S)-1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]propan-1-ol
CID 103959921
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-3,4-dimethylpentanamide
CID 110929437

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea (CID 100665127) is 1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccccc1N1CCC(CN(C)C)CC1.
What is the InChIKey of 1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is QRPLXDOJPXOVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-14(2)19-18(23)20-16-7-5-6-8-17(16)22-11-9-15(10-12-22)13-21(3)4/h5-8,14-15H,9-13H2,1-4H3,(H2,19,20,23).
What are the key properties of 1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea?
1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 318.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 100665127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).