methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate

C20H31ClN4O3 — CID 4906658

IUPACmethyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1)C(=O)OC
InChIInChI=1S/C20H31ClN4O3/c1-5-14(3)18(19(26)28-4)23-20(27)22-15-7-8-17(16(21)13-15)25-11-9-24(6-2)10-12-25/h7-8,13-14,18H,5-6,9-12H2,1-4H3,(H2,22,23,27)
InChIKeyQVJSUFYWJZALTJ-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.19
Rot. Bonds7

About methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate

methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate (PubChem CID 4906658) has the molecular formula C20H31ClN4O3 and a molecular weight of 410.95 g/mol. Its IUPAC name is methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate
PubChem CID4906658
Molecular FormulaC20H31ClN4O3
Molecular Weight410.95 g/mol
Exact Mass410.21
IUPAC Namemethyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1)C(=O)OC
InChIInChI=1S/C20H31ClN4O3/c1-5-14(3)18(19(26)28-4)23-20(27)22-15-7-8-17(16(21)13-15)25-11-9-24(6-2)10-12-25/h7-8,13-14,18H,5-6,9-12H2,1-4H3,(H2,22,23,27)
InChIKeyQVJSUFYWJZALTJ-UHFFFAOYSA-N
XLogP3.19
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
CID 7645627
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 1395560
methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 945899
methyl (2R,3S)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 7678082
1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea
CID 42707392
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 46830361
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide
CID 110167007
methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
CID 5225166
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 4303430
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 969199
5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4272270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate (CID 4906658) is methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate is CCC(C)C(NC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate?
The InChIKey is QVJSUFYWJZALTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3/c1-5-14(3)18(19(26)28-4)23-20(27)22-15-7-8-17(16(21)13-15)25-11-9-24(6-2)10-12-25/h7-8,13-14,18H,5-6,9-12H2,1-4H3,(H2,22,23,27).
What are the key properties of methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate?
methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate has a molecular weight of 410.95 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate is sourced from PubChem (CID 4906658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).