[1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C37H47N5O4 — CID 11250610

IUPAC[1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCCNC(=O)C1CCN(Cc2ccc(NC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C37H47N5O4/c1-2-21-38-36(44)30-16-22-42(23-17-30)27-28-12-14-31(15-13-28)39-35(43)20-26-41-24-18-32(19-25-41)46-37(45)40-34-11-7-6-10-33(34)29-8-4-3-5-9-29/h3-15,30,32H,2,16-27H2,1H3,(H,38,44)(H,39,43)(H,40,45)
InChIKeyMIWNUTVMOYANFL-UHFFFAOYSA-N
MW625.81 g/mol
LogP6.13
Rot. Bonds12

About [1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 11250610) has the molecular formula C37H47N5O4 and a molecular weight of 625.81 g/mol. Its IUPAC name is [1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID11250610
Molecular FormulaC37H47N5O4
Molecular Weight625.81 g/mol
Exact Mass625.36
IUPAC Name[1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCCNC(=O)C1CCN(Cc2ccc(NC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C37H47N5O4/c1-2-21-38-36(44)30-16-22-42(23-17-30)27-28-12-14-31(15-13-28)39-35(43)20-26-41-24-18-32(19-25-41)46-37(45)40-34-11-7-6-10-33(34)29-8-4-3-5-9-29/h3-15,30,32H,2,16-27H2,1H3,(H,38,44)(H,39,43)(H,40,45)
InChIKeyMIWNUTVMOYANFL-UHFFFAOYSA-N
XLogP6.13
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[3-oxo-3-[4-[(sulfonylamino)methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87136699
[1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11853753
ethyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
CID 20625302
[1-[2-[[4-[[4-[(2-amino-2-oxoethyl)carbamoyl]piperidin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11856913
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
[1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 67481798
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
[1-[2-[[7-[4-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 67005501
[1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984594
1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine
CID 66756051
[1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66986347
[2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 145281920

Frequently Asked Questions

What is the IUPAC name of [1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 11250610) is [1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCCNC(=O)C1CCN(Cc2ccc(NC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of [1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is MIWNUTVMOYANFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O4/c1-2-21-38-36(44)30-16-22-42(23-17-30)27-28-12-14-31(15-13-28)39-35(43)20-26-41-24-18-32(19-25-41)46-37(45)40-34-11-7-6-10-33(34)29-8-4-3-5-9-29/h3-15,30,32H,2,16-27H2,1H3,(H,38,44)(H,39,43)(H,40,45).
What are the key properties of [1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 625.81 g/mol, XLogP of 6.13, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 11250610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).