cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide

C22H25NO3 — CID 10736663

IUPACcis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)[C@H]2[C@H](C=O)C2(C)C)cc1
InChIInChI=1S/C22H25NO3/c1-22(2)19(15-24)20(22)21(25)23(13-16-7-5-4-6-8-16)14-17-9-11-18(26-3)12-10-17/h4-12,15,19-20H,13-14H2,1-3H3/t19-,20+/m0/s1
InChIKeyFTULLINZPYKAMN-VQTJNVASSA-N
MW351.45 g/mol
LogP3.70
Rot. Bonds7

About cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide

cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 10736663) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID10736663
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namecis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)[C@H]2[C@H](C=O)C2(C)C)cc1
InChIInChI=1S/C22H25NO3/c1-22(2)19(15-24)20(22)21(25)23(13-16-7-5-4-6-8-16)14-17-9-11-18(26-3)12-10-17/h4-12,15,19-20H,13-14H2,1-3H3/t19-,20+/m0/s1
InChIKeyFTULLINZPYKAMN-VQTJNVASSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide (CID 10736663) is cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide is COc1ccc(CN(Cc2ccccc2)C(=O)[C@H]2[C@H](C=O)C2(C)C)cc1.
What is the InChIKey of cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is FTULLINZPYKAMN-VQTJNVASSA-N. The full InChI is InChI=1S/C22H25NO3/c1-22(2)19(15-24)20(22)21(25)23(13-16-7-5-4-6-8-16)14-17-9-11-18(26-3)12-10-17/h4-12,15,19-20H,13-14H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide?
cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 10736663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).