4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide

C36H49N3O3 — CID 127036847

IUPAC4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
SMILESCCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3c2)cc1)NC(=O)C1CCC(CN)CC1
InChIInChI=1S/C36H49N3O3/c1-2-3-4-5-6-9-22-38-36(41)34(39-35(40)31-18-12-28(25-37)13-19-31)24-27-15-20-33(21-16-27)42-26-29-14-17-30-10-7-8-11-32(30)23-29/h7-8,10-11,14-17,20-21,23,28,31,34H,2-6,9,12-13,18-19,22,24-26,37H2,1H3,(H,38,41)(H,39,40)/t28?,31?,34-/m0/s1
InChIKeyGXWARQIPVDSJKJ-ZFAORPCOSA-N
MW571.81 g/mol
LogP6.69
Rot. Bonds16

About 4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide (PubChem CID 127036847) has the molecular formula C36H49N3O3 and a molecular weight of 571.81 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
PubChem CID127036847
Molecular FormulaC36H49N3O3
Molecular Weight571.81 g/mol
Exact Mass571.38
IUPAC Name4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
SMILESCCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3c2)cc1)NC(=O)C1CCC(CN)CC1
InChIInChI=1S/C36H49N3O3/c1-2-3-4-5-6-9-22-38-36(41)34(39-35(40)31-18-12-28(25-37)13-19-31)24-27-15-20-33(21-16-27)42-26-29-14-17-30-10-7-8-11-32(30)23-29/h7-8,10-11,14-17,20-21,23,28,31,34H,2-6,9,12-13,18-19,22,24-26,37H2,1H3,(H,38,41)(H,39,40)/t28?,31?,34-/m0/s1
InChIKeyGXWARQIPVDSJKJ-ZFAORPCOSA-N
XLogP6.69
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.81
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide (CID 127036847) is 4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide is CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3c2)cc1)NC(=O)C1CCC(CN)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is GXWARQIPVDSJKJ-ZFAORPCOSA-N. The full InChI is InChI=1S/C36H49N3O3/c1-2-3-4-5-6-9-22-38-36(41)34(39-35(40)31-18-12-28(25-37)13-19-31)24-27-15-20-33(21-16-27)42-26-29-14-17-30-10-7-8-11-32(30)23-29/h7-8,10-11,14-17,20-21,23,28,31,34H,2-6,9,12-13,18-19,22,24-26,37H2,1H3,(H,38,41)(H,39,40)/t28?,31?,34-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 571.81 g/mol, XLogP of 6.69, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-3-[4-(naphthalen-2-ylmethoxy)phenyl]-1-(octylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 127036847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).