1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea

C17H29N5O — CID 95570484

IUPAC1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
SMILESCC(C)[C@@H](CNC(=O)NCc1ccncc1)N1CCN(C)CC1
InChIInChI=1S/C17H29N5O/c1-14(2)16(22-10-8-21(3)9-11-22)13-20-17(23)19-12-15-4-6-18-7-5-15/h4-7,14,16H,8-13H2,1-3H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyICCDEUOZJUOKAI-MRXNPFEDSA-N
MW319.45 g/mol
LogP1.15
Rot. Bonds6

About 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea

1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 95570484) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID95570484
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
SMILESCC(C)[C@@H](CNC(=O)NCc1ccncc1)N1CCN(C)CC1
InChIInChI=1S/C17H29N5O/c1-14(2)16(22-10-8-21(3)9-11-22)13-20-17(23)19-12-15-4-6-18-7-5-15/h4-7,14,16H,8-13H2,1-3H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyICCDEUOZJUOKAI-MRXNPFEDSA-N
XLogP1.15
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea with MolForge

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Related Compounds

1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
CID 56813976
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyridin-4-amine
CID 61241411
1-[2-(4-methylpiperidin-1-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 60598083
1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 95570492
2-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62310705
1-(4-acetylphenyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 134040587
1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea
CID 95594910
1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 111504437
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111245065
1-(4-methoxyphenyl)-3-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 30739567
1-(1-hydroxypropan-2-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 110895658
1-cyclopropyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 55559318

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea (CID 95570484) is 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea is CC(C)[C@@H](CNC(=O)NCc1ccncc1)N1CCN(C)CC1.
What is the InChIKey of 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is ICCDEUOZJUOKAI-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H29N5O/c1-14(2)16(22-10-8-21(3)9-11-22)13-20-17(23)19-12-15-4-6-18-7-5-15/h4-7,14,16H,8-13H2,1-3H3,(H2,19,20,23)/t16-/m1/s1.
What are the key properties of 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea?
1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 319.45 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 95570484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).