N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide

C31H33N3O2 — CID 44536805

IUPACN-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide
SMILESCOc1ccc(CN2CCCN(Cc3cccc(NC(=O)c4ccc5ccccc5c4)c3)CC2)cc1
InChIInChI=1S/C31H33N3O2/c1-36-30-14-10-24(11-15-30)22-33-16-5-17-34(19-18-33)23-25-6-4-9-29(20-25)32-31(35)28-13-12-26-7-2-3-8-27(26)21-28/h2-4,6-15,20-21H,5,16-19,22-23H2,1H3,(H,32,35)
InChIKeyIYAMSSJACQTHFJ-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.81
Rot. Bonds7

About N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide

N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide (PubChem CID 44536805) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide
PubChem CID44536805
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC NameN-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide
SMILESCOc1ccc(CN2CCCN(Cc3cccc(NC(=O)c4ccc5ccccc5c4)c3)CC2)cc1
InChIInChI=1S/C31H33N3O2/c1-36-30-14-10-24(11-15-30)22-33-16-5-17-34(19-18-33)23-25-6-4-9-29(20-25)32-31(35)28-13-12-26-7-2-3-8-27(26)21-28/h2-4,6-15,20-21H,5,16-19,22-23H2,1H3,(H,32,35)
InChIKeyIYAMSSJACQTHFJ-UHFFFAOYSA-N
XLogP5.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide with MolForge

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Related Compounds

4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536806
3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide
CID 44536823
methyl 2-[3-(naphthalene-2-carbonylamino)phenyl]acetate
CID 70091613
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 4851320
(2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 131950206
N-(4-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919706
2-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]quinoline-6-carboxamide
CID 55849634
2,6-dimethoxy-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 131909771
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 42857527
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-naphthalen-2-ylbenzamide
CID 43919630

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide (CID 44536805) is N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide is COc1ccc(CN2CCCN(Cc3cccc(NC(=O)c4ccc5ccccc5c4)c3)CC2)cc1.
What is the InChIKey of N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide?
The InChIKey is IYAMSSJACQTHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-36-30-14-10-24(11-15-30)22-33-16-5-17-34(19-18-33)23-25-6-4-9-29(20-25)32-31(35)28-13-12-26-7-2-3-8-27(26)21-28/h2-4,6-15,20-21H,5,16-19,22-23H2,1H3,(H,32,35).
What are the key properties of N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide?
N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 44536805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).