1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea

C21H33N5O2 — CID 86796846

IUPAC1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCC(CCN1CCN(C)CC1)NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H33N5O2/c1-17(9-12-25-15-13-24(2)14-16-25)22-21(28)23-19-7-5-18(6-8-19)20(27)26-10-3-4-11-26/h5-8,17H,3-4,9-16H2,1-2H3,(H2,22,23,28)
InChIKeyWSTIPUMTYFOLAR-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.07
Rot. Bonds6

About 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea

1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 86796846) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID86796846
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCC(CCN1CCN(C)CC1)NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H33N5O2/c1-17(9-12-25-15-13-24(2)14-16-25)22-21(28)23-19-7-5-18(6-8-19)20(27)26-10-3-4-11-26/h5-8,17H,3-4,9-16H2,1-2H3,(H2,22,23,28)
InChIKeyWSTIPUMTYFOLAR-UHFFFAOYSA-N
XLogP2.07
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 99785617
1-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 118087553
2-bromo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 107903159
2-amino-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 61259063
1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95313273
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 47033453
3-amino-N-[4-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 61259425
1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea
CID 97443912
2-[1-[4-(propan-2-ylcarbamoylamino)benzoyl]piperidin-4-yl]acetic acid
CID 119178659
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 119412031
N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide
CID 5056758

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea (CID 86796846) is 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea is CC(CCN1CCN(C)CC1)NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is WSTIPUMTYFOLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-17(9-12-25-15-13-24(2)14-16-25)22-21(28)23-19-7-5-18(6-8-19)20(27)26-10-3-4-11-26/h5-8,17H,3-4,9-16H2,1-2H3,(H2,22,23,28).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 387.53 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 86796846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).