4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane

C20H23N7O2 — CID 162300363

IUPAC4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane
SMILESC.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(Cc2nn[nH]n2)O3)cc1
InChIInChI=1S/C19H19N7O2.CH4/c20-18(21)11-1-3-12(4-2-11)19(27)22-14-6-8-16-13(9-14)5-7-15(28-16)10-17-23-25-26-24-17;/h1-4,6,8-9,15H,5,7,10H2,(H3,20,21)(H,22,27)(H,23,24,25,26);1H4
InChIKeyMNKNKSAVSQRIPX-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.31
Rot. Bonds5

About 4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane

4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane (PubChem CID 162300363) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane.

Molecular Properties

Compound Name4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane
PubChem CID162300363
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane
SMILESC.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(Cc2nn[nH]n2)O3)cc1
InChIInChI=1S/C19H19N7O2.CH4/c20-18(21)11-1-3-12(4-2-11)19(27)22-14-6-8-16-13(9-14)5-7-15(28-16)10-17-23-25-26-24-17;/h1-4,6,8-9,15H,5,7,10H2,(H3,20,21)(H,22,27)(H,23,24,25,26);1H4
InChIKeyMNKNKSAVSQRIPX-UHFFFAOYSA-N
XLogP2.31
TPSA142.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride
CID 161285547
2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 18427832
ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427889
ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 19361857
ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427909
2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 23291019
2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 70140556
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
[6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate
CID 67652656
ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 54231961

Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane?
The IUPAC name of 4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane (CID 162300363) is 4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane.
What is the SMILES notation for 4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane?
The canonical SMILES for 4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane is C.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(Cc2nn[nH]n2)O3)cc1.
What is the InChIKey of 4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane?
The InChIKey is MNKNKSAVSQRIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2.CH4/c20-18(21)11-1-3-12(4-2-11)19(27)22-14-6-8-16-13(9-14)5-7-15(28-16)10-17-23-25-26-24-17;/h1-4,6,8-9,15H,5,7,10H2,(H3,20,21)(H,22,27)(H,23,24,25,26);1H4.
What are the key properties of 4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane?
4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane has a molecular weight of 393.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane is sourced from PubChem (CID 162300363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).