N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride

C30H49ClN4O3 — CID 69142252

IUPACN-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride
SMILESCCCN(CC1CCN(C(=O)N2CCOCC2)CC1)[C@@H](C)Cc1cccc(NC(=O)C2CCCCC2)c1.Cl
InChIInChI=1S/C30H48N4O3.ClH/c1-3-14-34(23-25-12-15-32(16-13-25)30(36)33-17-19-37-20-18-33)24(2)21-26-8-7-11-28(22-26)31-29(35)27-9-5-4-6-10-27;/h7-8,11,22,24-25,27H,3-6,9-10,12-21,23H2,1-2H3,(H,31,35);1H/t24-;/m0./s1
InChIKeyPYFYCUQQXAEFCB-JIDHJSLPSA-N
MW549.20 g/mol
LogP5.43
Rot. Bonds9

About N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride

N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride (PubChem CID 69142252) has the molecular formula C30H49ClN4O3 and a molecular weight of 549.20 g/mol. Its IUPAC name is N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride
PubChem CID69142252
Molecular FormulaC30H49ClN4O3
Molecular Weight549.20 g/mol
Exact Mass548.35
IUPAC NameN-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride
SMILESCCCN(CC1CCN(C(=O)N2CCOCC2)CC1)[C@@H](C)Cc1cccc(NC(=O)C2CCCCC2)c1.Cl
InChIInChI=1S/C30H48N4O3.ClH/c1-3-14-34(23-25-12-15-32(16-13-25)30(36)33-17-19-37-20-18-33)24(2)21-26-8-7-11-28(22-26)31-29(35)27-9-5-4-6-10-27;/h7-8,11,22,24-25,27H,3-6,9-10,12-21,23H2,1-2H3,(H,31,35);1H/t24-;/m0./s1
InChIKeyPYFYCUQQXAEFCB-JIDHJSLPSA-N
XLogP5.43
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.20
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride?
The IUPAC name of N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride (CID 69142252) is N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride is CCCN(CC1CCN(C(=O)N2CCOCC2)CC1)[C@@H](C)Cc1cccc(NC(=O)C2CCCCC2)c1.Cl.
What is the InChIKey of N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride?
The InChIKey is PYFYCUQQXAEFCB-JIDHJSLPSA-N. The full InChI is InChI=1S/C30H48N4O3.ClH/c1-3-14-34(23-25-12-15-32(16-13-25)30(36)33-17-19-37-20-18-33)24(2)21-26-8-7-11-28(22-26)31-29(35)27-9-5-4-6-10-27;/h7-8,11,22,24-25,27H,3-6,9-10,12-21,23H2,1-2H3,(H,31,35);1H/t24-;/m0./s1.
What are the key properties of N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride?
N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride has a molecular weight of 549.20 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 69142252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).