2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide

C22H26N6O2 — CID 70278599

IUPAC2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)Cc2cnc[nH]2)c1
InChIInChI=1S/C22H26N6O2/c1-15(2)30-20-8-6-17(7-9-20)27-21(29)13-28(12-18-11-25-14-26-18)19-5-3-4-16(10-19)22(23)24/h3-11,14-15H,12-13H2,1-2H3,(H3,23,24)(H,25,26)(H,27,29)
InChIKeyNETMSWPWRZKCPT-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.13
Rot. Bonds9

About 2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide

2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide (PubChem CID 70278599) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide
PubChem CID70278599
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)Cc2cnc[nH]2)c1
InChIInChI=1S/C22H26N6O2/c1-15(2)30-20-8-6-17(7-9-20)27-21(29)13-28(12-18-11-25-14-26-18)19-5-3-4-16(10-19)22(23)24/h3-11,14-15H,12-13H2,1-2H3,(H3,23,24)(H,25,26)(H,27,29)
InChIKeyNETMSWPWRZKCPT-UHFFFAOYSA-N
XLogP3.13
TPSA120.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70280339
2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70278216
2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70279859
2-[3-carbamimidoyl-N-(3-methylbut-2-enyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70275982
3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid
CID 70278187
3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
CID 70275991
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide
CID 54480124
2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride
CID 70278758
2-(3-carbamimidoyl-N-methylanilino)-N-[4-(2-methylphenyl)phenyl]acetamide
CID 59050345
3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide
CID 23368243
3-(N-ethyl-3-methylanilino)-N-(4-propan-2-yloxyphenyl)propanamide
CID 109040250

Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide (CID 70278599) is 2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide is [H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)Cc2cnc[nH]2)c1.
What is the InChIKey of 2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide?
The InChIKey is NETMSWPWRZKCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15(2)30-20-8-6-17(7-9-20)27-21(29)13-28(12-18-11-25-14-26-18)19-5-3-4-16(10-19)22(23)24/h3-11,14-15H,12-13H2,1-2H3,(H3,23,24)(H,25,26)(H,27,29).
What are the key properties of 2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide?
2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide has a molecular weight of 406.49 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 70278599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).