6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide

C31H40N2O5 — CID 68809639

IUPAC6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide
SMILESCOc1ccc(C(OCC(NC(=O)CCCCCN)C(C)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H40N2O5/c1-23(34)29(33-30(35)12-8-5-9-21-32)22-38-31(24-10-6-4-7-11-24,25-13-17-27(36-2)18-14-25)26-15-19-28(37-3)20-16-26/h4,6-7,10-11,13-20,23,29,34H,5,8-9,12,21-22,32H2,1-3H3,(H,33,35)
InChIKeyWXKWCRLMRCRMKG-UHFFFAOYSA-N
MW520.67 g/mol
LogP4.40
Rot. Bonds15

About 6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide

6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide (PubChem CID 68809639) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide
PubChem CID68809639
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Name6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide
SMILESCOc1ccc(C(OCC(NC(=O)CCCCCN)C(C)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H40N2O5/c1-23(34)29(33-30(35)12-8-5-9-21-32)22-38-31(24-10-6-4-7-11-24,25-13-17-27(36-2)18-14-25)26-15-19-28(37-3)20-16-26/h4,6-7,10-11,13-20,23,29,34H,5,8-9,12,21-22,32H2,1-3H3,(H,33,35)
InChIKeyWXKWCRLMRCRMKG-UHFFFAOYSA-N
XLogP4.40
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate
CID 11115011
3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 135215394
methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate
CID 177254517
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide
CID 10721521
N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide
CID 174267875
6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 118963310
6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 67961688
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 89198087

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide?
The IUPAC name of 6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide (CID 68809639) is 6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide.
What is the SMILES notation for 6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide?
The canonical SMILES for 6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide is COc1ccc(C(OCC(NC(=O)CCCCCN)C(C)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide?
The InChIKey is WXKWCRLMRCRMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-23(34)29(33-30(35)12-8-5-9-21-32)22-38-31(24-10-6-4-7-11-24,25-13-17-27(36-2)18-14-25)26-15-19-28(37-3)20-16-26/h4,6-7,10-11,13-20,23,29,34H,5,8-9,12,21-22,32H2,1-3H3,(H,33,35).
What are the key properties of 6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide?
6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide has a molecular weight of 520.67 g/mol, XLogP of 4.40, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide is sourced from PubChem (CID 68809639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).