[3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea

C20H36N6O3 — CID 95201605

IUPAC[3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea
SMILESCN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)CCNC(N)=O)CC3)C2)CC1
InChIInChI=1S/C20H36N6O3/c1-23-11-13-25(14-12-23)19(28)16-3-2-8-26(15-16)17-5-9-24(10-6-17)18(27)4-7-22-20(21)29/h16-17H,2-15H2,1H3,(H3,21,22,29)/t16-/m0/s1
InChIKeyKVECEJRRIYCCCE-INIZCTEOSA-N
MW408.55 g/mol
LogP-0.48
Rot. Bonds5

About [3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea

[3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea (PubChem CID 95201605) has the molecular formula C20H36N6O3 and a molecular weight of 408.55 g/mol. Its IUPAC name is [3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea.

Molecular Properties

Compound Name[3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea
PubChem CID95201605
Molecular FormulaC20H36N6O3
Molecular Weight408.55 g/mol
Exact Mass408.28
IUPAC Name[3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea
SMILESCN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)CCNC(N)=O)CC3)C2)CC1
InChIInChI=1S/C20H36N6O3/c1-23-11-13-25(14-12-23)19(28)16-3-2-8-26(15-16)17-5-9-24(10-6-17)18(27)4-7-22-20(21)29/h16-17H,2-15H2,1H3,(H3,21,22,29)/t16-/m0/s1
InChIKeyKVECEJRRIYCCCE-INIZCTEOSA-N
XLogP-0.48
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea with MolForge

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 5099315
N-(1-(1-isopropylpiperazine-4-carbonyl)piperidin-4-yl)cyclopentanecarboxamide
CID 16049886
3,3'-(Piperazine-1,4-dicarbonyl)bis(piperidin-2-one)
CID 665083
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 3320932
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 22552992
3-N,3-N-diethyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-1,3-dicarboxamide
CID 172438756
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 3563959
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(2-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide
CID 4531200
N-[3-(4-Cyclohexylpiperazin-1-YL)propyl]-1-(piperidine-1-sulfonyl)piperidine-3-carboxamide
CID 6624851
N,N-dimethyl-4-(piperidine-3-carbonyl)piperazine-1-carboxamide
CID 54872827
3-(3-Oxopiperazine-1-carbonyl)piperidine-1-carboxamide
CID 56828234
2-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)acetamide
CID 127318912

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea?
The IUPAC name of [3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea (CID 95201605) is [3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea.
What is the SMILES notation for [3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea?
The canonical SMILES for [3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea is CN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)CCNC(N)=O)CC3)C2)CC1.
What is the InChIKey of [3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea?
The InChIKey is KVECEJRRIYCCCE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H36N6O3/c1-23-11-13-25(14-12-23)19(28)16-3-2-8-26(15-16)17-5-9-24(10-6-17)18(27)4-7-22-20(21)29/h16-17H,2-15H2,1H3,(H3,21,22,29)/t16-/m0/s1.
What are the key properties of [3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea?
[3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea has a molecular weight of 408.55 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea is sourced from PubChem (CID 95201605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).