N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

C26H25N3O2 — CID 140757507

IUPACN-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)C2OC3c3ccc(C(C)C)cc32)cc1
InChIInChI=1S/C26H25N3O2/c1-14(2)17-7-9-19-21(11-17)24-22-12-18(8-10-20(22)23(19)31-24)26(30)29-13-15-3-5-16(6-4-15)25(27)28/h3-12,14,23-24H,13H2,1-2H3,(H3,27,28)(H,29,30)
InChIKeyYJMRCJUYBWQMGQ-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.55
Rot. Bonds5

About N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide (PubChem CID 140757507) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
PubChem CID140757507
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)C2OC3c3ccc(C(C)C)cc32)cc1
InChIInChI=1S/C26H25N3O2/c1-14(2)17-7-9-19-21(11-17)24-22-12-18(8-10-20(22)23(19)31-24)26(30)29-13-15-3-5-16(6-4-15)25(27)28/h3-12,14,23-24H,13H2,1-2H3,(H3,27,28)(H,29,30)
InChIKeyYJMRCJUYBWQMGQ-UHFFFAOYSA-N
XLogP4.55
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 140757466
(1R,8S)-12-(2,4-difluorophenyl)-N-[[4-(N'-propan-2-yloxycarbamimidoyl)phenyl]methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 154502429
4-amino-3-fluoro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 62680801
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide
CID 157266807
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
N-(4-carbamimidoylphenyl)-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 140757644
4-bromo-3-fluoro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 63525830
N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide
CID 170746062

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide (CID 140757507) is N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)C2OC3c3ccc(C(C)C)cc32)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The InChIKey is YJMRCJUYBWQMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-14(2)17-7-9-19-21(11-17)24-22-12-18(8-10-20(22)23(19)31-24)26(30)29-13-15-3-5-16(6-4-15)25(27)28/h3-12,14,23-24H,13H2,1-2H3,(H3,27,28)(H,29,30).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is sourced from PubChem (CID 140757507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).