N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide

C31H43N5O3 — CID 23965841

IUPACN-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide
SMILESCC1CCN(c2ccc(-c3cccc(CN(CCCN)C(=O)C4CC4)c3)cc2NC(=O)N2CCOCC2)CC1
InChIInChI=1S/C31H43N5O3/c1-23-10-14-34(15-11-23)29-9-8-27(21-28(29)33-31(38)35-16-18-39-19-17-35)26-5-2-4-24(20-26)22-36(13-3-12-32)30(37)25-6-7-25/h2,4-5,8-9,20-21,23,25H,3,6-7,10-19,22,32H2,1H3,(H,33,38)
InChIKeySRVMAXDVSQGJRM-UHFFFAOYSA-N
MW533.72 g/mol
LogP4.54
Rot. Bonds9

About N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide

N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide (PubChem CID 23965841) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide
PubChem CID23965841
Molecular FormulaC31H43N5O3
Molecular Weight533.72 g/mol
Exact Mass533.34
IUPAC NameN-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide
SMILESCC1CCN(c2ccc(-c3cccc(CN(CCCN)C(=O)C4CC4)c3)cc2NC(=O)N2CCOCC2)CC1
InChIInChI=1S/C31H43N5O3/c1-23-10-14-34(15-11-23)29-9-8-27(21-28(29)33-31(38)35-16-18-39-19-17-35)26-5-2-4-24(20-26)22-36(13-3-12-32)30(37)25-6-7-25/h2,4-5,8-9,20-21,23,25H,3,6-7,10-19,22,32H2,1H3,(H,33,38)
InChIKeySRVMAXDVSQGJRM-UHFFFAOYSA-N
XLogP4.54
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide
CID 23798980
3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23821900
N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide
CID 23938543
N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide
CID 23825732
N-(3-aminopropyl)-N-[[3-[4-(4-methylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)phenyl]phenyl]methyl]morpholine-4-carboxamide
CID 23736360
3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23877915
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 23992356
3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23761663
methyl N-(4-aminocyclohexyl)-N-[[3-[3-(cyclopentanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl]carbamate
CID 23732827
N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide
CID 23795021
3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23932488
N-(3-aminopropyl)-N-benzyloxane-4-carboxamide
CID 107366082

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide (CID 23965841) is N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide is CC1CCN(c2ccc(-c3cccc(CN(CCCN)C(=O)C4CC4)c3)cc2NC(=O)N2CCOCC2)CC1.
What is the InChIKey of N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide?
The InChIKey is SRVMAXDVSQGJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O3/c1-23-10-14-34(15-11-23)29-9-8-27(21-28(29)33-31(38)35-16-18-39-19-17-35)26-5-2-4-24(20-26)22-36(13-3-12-32)30(37)25-6-7-25/h2,4-5,8-9,20-21,23,25H,3,6-7,10-19,22,32H2,1H3,(H,33,38).
What are the key properties of N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide?
N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide has a molecular weight of 533.72 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 23965841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).