N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide

C29H23NO — CID 100944487

IUPACN-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide
SMILESCC(=O)N(Cc1ccccc1)C12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C29H23NO/c1-20(31)30(19-21-11-3-2-4-12-21)29-25-16-8-5-13-22(25)28(23-14-6-9-17-26(23)29)24-15-7-10-18-27(24)29/h2-18,28H,19H2,1H3
InChIKeyVHWBYFUUKVRVOT-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.83
Rot. Bonds3

About N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide

N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide (PubChem CID 100944487) has the molecular formula C29H23NO and a molecular weight of 401.51 g/mol. Its IUPAC name is N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide
PubChem CID100944487
Molecular FormulaC29H23NO
Molecular Weight401.51 g/mol
Exact Mass401.18
IUPAC NameN-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide
SMILESCC(=O)N(Cc1ccccc1)C12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C29H23NO/c1-20(31)30(19-21-11-3-2-4-12-21)29-25-16-8-5-13-22(25)28(23-14-6-9-17-26(23)29)24-15-7-10-18-27(24)29/h2-18,28H,19H2,1H3
InChIKeyVHWBYFUUKVRVOT-UHFFFAOYSA-N
XLogP5.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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benzyl-(3-hydroxy-1-methylcyclobutyl)carbamic acid
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N-benzyl-N-propan-2-ylacetamide
CID 23534449
amino(benzyl)carbamic acid
CID 18704089
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N-benzyl-N-[(Z)-prop-1-enyl]acetamide
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N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101
[acetyl(benzyl)amino] acetate
CID 131850460
N'-acetyl-N'-benzylacetohydrazide
CID 23198251
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N-benzyl-N-prop-1-ynylacetamide
CID 102210040

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide?
The IUPAC name of N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide (CID 100944487) is N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide.
What is the SMILES notation for N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide?
The canonical SMILES for N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide is CC(=O)N(Cc1ccccc1)C12c3ccccc3C(c3ccccc31)c1ccccc12.
What is the InChIKey of N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide?
The InChIKey is VHWBYFUUKVRVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO/c1-20(31)30(19-21-11-3-2-4-12-21)29-25-16-8-5-13-22(25)28(23-14-6-9-17-26(23)29)24-15-7-10-18-27(24)29/h2-18,28H,19H2,1H3.
What are the key properties of N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide?
N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide has a molecular weight of 401.51 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide is sourced from PubChem (CID 100944487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).