N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide

C19H23I2N3 — CID 70591359

IUPACN-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide
SMILESCN1CCCCN=C1NC(c1ccccc1)c1ccc(I)cc1.I
InChIInChI=1S/C19H22IN3.HI/c1-23-14-6-5-13-21-19(23)22-18(15-7-3-2-4-8-15)16-9-11-17(20)12-10-16;/h2-4,7-12,18H,5-6,13-14H2,1H3,(H,21,22);1H
InChIKeyGUWWBUGDAPBZRQ-UHFFFAOYSA-N
MW547.22 g/mol
LogP4.67
Rot. Bonds3

About N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide

N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide (PubChem CID 70591359) has the molecular formula C19H23I2N3 and a molecular weight of 547.22 g/mol. Its IUPAC name is N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide
PubChem CID70591359
Molecular FormulaC19H23I2N3
Molecular Weight547.22 g/mol
Exact Mass547.00
IUPAC NameN-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide
SMILESCN1CCCCN=C1NC(c1ccccc1)c1ccc(I)cc1.I
InChIInChI=1S/C19H22IN3.HI/c1-23-14-6-5-13-21-19(23)22-18(15-7-3-2-4-8-15)16-9-11-17(20)12-10-16;/h2-4,7-12,18H,5-6,13-14H2,1H3,(H,21,22);1H
InChIKeyGUWWBUGDAPBZRQ-UHFFFAOYSA-N
XLogP4.67
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.22
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide?
The IUPAC name of N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide (CID 70591359) is N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide.
What is the SMILES notation for N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide?
The canonical SMILES for N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide is CN1CCCCN=C1NC(c1ccccc1)c1ccc(I)cc1.I.
What is the InChIKey of N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide?
The InChIKey is GUWWBUGDAPBZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3.HI/c1-23-14-6-5-13-21-19(23)22-18(15-7-3-2-4-8-15)16-9-11-17(20)12-10-16;/h2-4,7-12,18H,5-6,13-14H2,1H3,(H,21,22);1H.
What are the key properties of N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide?
N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide has a molecular weight of 547.22 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)-phenylmethyl]-1-methyl-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide is sourced from PubChem (CID 70591359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).